Daily Papers

We introduce AQCtensor, a novel algorithm to produce short-depth quantum circuits from Matrix Product States (MPS). Our approach is specifically tailored to the preparation of quantum states generated from the time evolution of quantum many-body Hamiltonians. This tailored approach has two clear advantages over previous algorithms that were designed to map a generic MPS to a quantum circuit. First, we optimize all parameters of a parametric circuit at once using Approximate Quantum Compiling (AQC) - this is to be contrasted with other approaches based on locally optimizing a subset of circuit parameters and "sweeping" across the system. We introduce an optimization scheme to avoid the so-called ``orthogonality catastrophe" - i.e. the fact that the fidelity of two arbitrary quantum states decays exponentially with the number of qubits - that would otherwise render a global optimization of the circuit impractical. Second, the depth of our parametric circuit is constant in the number of qubits for a fixed simulation time and fixed error tolerance. This is to be contrasted with the linear circuit Ansatz used in generic algorithms whose depth scales linearly in the number of qubits. For simulation problems on 100 qubits, we show that AQCtensor thus achieves at least an order of magnitude reduction in the depth of the resulting optimized circuit, as compared with the best generic MPS to quantum circuit algorithms. We demonstrate our approach on simulation problems on Heisenberg-like Hamiltonians on up to 100 qubits and find optimized quantum circuits that have significantly reduced depth as compared to standard Trotterized circuits.

Quantum algorithms for probing ground-state properties of quantum systems require good initial states. Projection-based methods such as eigenvalue filtering rely on inputs that have a significant overlap with the low-energy subspace, which can be challenging for large, strongly-correlated systems. This issue has motivated the study of physically-inspired dynamical approaches such as thermodynamic cooling. In this work, we introduce a ground-state preparation algorithm based on the simulation of quantum dynamics. Our main insight is to transform the Hamiltonian by a shifted sign function via quantum signal processing, effectively mapping eigenvalues into positive and negative subspaces separated by a large gap. This automatically ensures that all states within each subspace conserve energy with respect to the transformed Hamiltonian. Subsequent time-evolution with a perturbed Hamiltonian induces transitions to lower-energy states while preventing unwanted jumps to higher energy states. The approach does not rely on a priori knowledge of energy gaps and requires no additional qubits to model a bath. Furthermore, it makes mathcal{O}(d^{,3/2}/epsilon) queries to the time-evolution operator of the system and mathcal{O}(d^{,3/2}) queries to a block-encoding of the perturbation, for d cooling steps and an epsilon-accurate energy resolution. Our results provide a framework for combining quantum signal processing and Hamiltonian simulation to design heuristic quantum algorithms for ground-state preparation.

In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical quantity at time T, where the system is governed by a time-dependent Schr\"odinger equation. This type of control problem also has an intricate relation with machine learning. Our algorithms are based on a time-dependent Hamiltonian simulation method and a fast gradient-estimation algorithm. We also provide a comprehensive error analysis to quantify the total error from various steps, such as the finite-dimensional representation of the control function, the discretization of the Schr\"odinger equation, the numerical quadrature, and optimization. Our quantum algorithms require fault-tolerant quantum computers.

Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with both perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC) and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data-points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard

Quantum algorithms offer significant speedups over their classical counterparts for a variety of problems. The strongest arguments for this advantage are borne by algorithms for quantum search, quantum phase estimation, and Hamiltonian simulation, which appear as subroutines for large families of composite quantum algorithms. A number of these quantum algorithms were recently tied together by a novel technique known as the quantum singular value transformation (QSVT), which enables one to perform a polynomial transformation of the singular values of a linear operator embedded in a unitary matrix. In the seminal GSLW'19 paper on QSVT [Gily\'en, Su, Low, and Wiebe, ACM STOC 2019], many algorithms are encompassed, including amplitude amplification, methods for the quantum linear systems problem, and quantum simulation. Here, we provide a pedagogical tutorial through these developments, first illustrating how quantum signal processing may be generalized to the quantum eigenvalue transform, from which QSVT naturally emerges. Paralleling GSLW'19, we then employ QSVT to construct intuitive quantum algorithms for search, phase estimation, and Hamiltonian simulation, and also showcase algorithms for the eigenvalue threshold problem and matrix inversion. This overview illustrates how QSVT is a single framework comprising the three major quantum algorithms, thus suggesting a grand unification of quantum algorithms.

We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.

We show in this paper that a strong and easy connection exists between quantum error correction and Lattice Gauge Theories (LGT) by using the Gauge symmetry to construct an efficient error-correcting code for Abelian LGTs. We identify the logical operations on this gauge covariant code and show that the corresponding Hamiltonian can be expressed in terms of these logical operations while preserving the locality of the interactions. Furthermore, we demonstrate that these substitutions actually give a new way of writing the LGT as an equivalent hardcore boson model. Finally we demonstrate a method to perform fault-tolerant time evolution of the Hamiltonian within the gauge covariant code using both product formulas and qubitization approaches. This opens up the possibility of inexpensive end to end dynamical simulations that save physical qubits by blurring the lines between simulation algorithms and quantum error correcting codes.

Learning to simulate complex physical systems from data has emerged as a promising way to overcome the limitations of traditional numerical solvers, which often require prohibitive computational costs for high-fidelity solutions. Recent Graph Neural Simulators (GNSs) accelerate simulations by learning dynamics on graph-structured data, yet often struggle to capture long-range interactions and suffer from error accumulation under autoregressive rollouts. To address these challenges, we propose Information-preserving Graph Neural Simulators (IGNS), a graph-based neural simulator built on the principles of Hamiltonian dynamics. This structure guarantees preservation of information across the graph, while extending to port-Hamiltonian systems allows the model to capture a broader class of dynamics, including non-conservative effects. IGNS further incorporates a warmup phase to initialize global context, geometric encoding to handle irregular meshes, and a multi-step training objective that facilitates PDE matching, where the trajectory produced by integrating the port-Hamiltonian core aligns with the ground-truth trajectory, thereby reducing rollout error. To evaluate these properties systematically, we introduce new benchmarks that target long-range dependencies and challenging external forcing scenarios. Across all tasks, IGNS consistently outperforms state-of-the-art GNSs, achieving higher accuracy and stability under challenging and complex dynamical systems. Our project page: https://thobotics.github.io/neural_pde_matching.

Machine learning frameworks for physical problems must capture and enforce physical constraints that preserve the structure of dynamical systems. Many existing approaches achieve this by integrating physical operators into neural networks. While these methods offer theoretical guarantees, they face two key limitations: (i) they primarily model local relations between adjacent time steps, overlooking longer-range or higher-level physical interactions, and (ii) they focus on forward simulation while neglecting broader physical reasoning tasks. We propose the Denoising Hamiltonian Network (DHN), a novel framework that generalizes Hamiltonian mechanics operators into more flexible neural operators. DHN captures non-local temporal relationships and mitigates numerical integration errors through a denoising mechanism. DHN also supports multi-system modeling with a global conditioning mechanism. We demonstrate its effectiveness and flexibility across three diverse physical reasoning tasks with distinct inputs and outputs.

We revisit the theoretical properties of Hamiltonian stochastic differential equations (SDES) for Bayesian posterior sampling, and we study the two types of errors that arise from numerical SDE simulation: the discretization error and the error due to noisy gradient estimates in the context of data subsampling. Our main result is a novel analysis for the effect of mini-batches through the lens of differential operator splitting, revising previous literature results. The stochastic component of a Hamiltonian SDE is decoupled from the gradient noise, for which we make no normality assumptions. This leads to the identification of a convergence bottleneck: when considering mini-batches, the best achievable error rate is O(eta^2), with eta being the integrator step size. Our theoretical results are supported by an empirical study on a variety of regression and classification tasks for Bayesian neural networks.

We introduce a simple algorithm that efficiently computes tensor products of Pauli matrices. This is done by tailoring the calculations to this specific case, which allows to avoid unnecessary calculations. The strength of this strategy is benchmarked against state-of-the-art techniques, showing a remarkable acceleration. As a side product, we provide an optimized method for one key calculus in quantum simulations: the Pauli basis decomposition of Hamiltonians.

Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of such a long-stride MD approach. We validate FlashMD's accuracy in reproducing equilibrium and time-dependent properties, using both system-specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.

Quantum computers can be used to address molecular structure, materials science and condensed matter physics problems, which currently stretch the limits of existing high-performance computing resources. Finding exact numerical solutions to these interacting fermion problems has exponential cost, while Monte Carlo methods are plagued by the fermionic sign problem. These limitations of classical computational methods have made even few-atom molecular structures problems of practical interest for medium-sized quantum computers. Yet, thus far experimental implementations have been restricted to molecules involving only Period I elements. Here, we demonstrate the experimental optimization of up to six-qubit Hamiltonian problems with over a hundred Pauli terms, determining the ground state energy for molecules of increasing size, up to BeH2. This is enabled by a hardware-efficient variational quantum eigensolver with trial states specifically tailored to the available interactions in our quantum processor, combined with a compact encoding of fermionic Hamiltonians and a robust stochastic optimization routine. We further demonstrate the flexibility of our approach by applying the technique to a problem of quantum magnetism. Across all studied problems, we find agreement between experiment and numerical simulations with a noisy model of the device. These results help elucidate the requirements for scaling the method to larger systems, and aim at bridging the gap between problems at the forefront of high-performance computing and their implementation on quantum hardware.

Hamiltonian Monte Carlo provides efficient Markov transitions at the expense of introducing two free parameters: a step size and total integration time. Because the step size controls discretization error it can be readily tuned to achieve certain accuracy criteria, but the total integration time is left unconstrained. Recently Hoffman and Gelman proposed a criterion for tuning the integration time in certain systems with their No U-Turn Sampler, or NUTS. In this paper I investigate the dynamical basis for the success of NUTS and generalize it to Riemannian Manifold Hamiltonian Monte Carlo.

Hamiltonian Monte Carlo has proven a remarkable empirical success, but only recently have we begun to develop a rigorous understanding of why it performs so well on difficult problems and how it is best applied in practice. Unfortunately, that understanding is confined within the mathematics of differential geometry which has limited its dissemination, especially to the applied communities for which it is particularly important. In this review I provide a comprehensive conceptual account of these theoretical foundations, focusing on developing a principled intuition behind the method and its optimal implementations rather of any exhaustive rigor. Whether a practitioner or a statistician, the dedicated reader will acquire a solid grasp of how Hamiltonian Monte Carlo works, when it succeeds, and, perhaps most importantly, when it fails.

Hamiltonian Monte Carlo (HMC) is a powerful algorithm to sample latent variables from Bayesian models. The advent of probabilistic programming languages (PPLs) frees users from writing inference algorithms and lets users focus on modeling. However, many models are difficult for HMC to solve directly, and often require tricks like model reparameterization. We are motivated by the fact that many of those models could be simplified by marginalization. We propose to use automatic marginalization as part of the sampling process using HMC in a graphical model extracted from a PPL, which substantially improves sampling from real-world hierarchical models.

State space models (SSM) have been widely applied for the analysis and visualization of large sequential datasets. Sequential Monte Carlo (SMC) is a very popular particle-based method to sample latent states from intractable posteriors. However, SSM is significantly influenced by the choice of the proposal. Recently Hamiltonian Monte Carlo (HMC) sampling has shown success in many practical problems. In this paper, we propose an SMC augmented by HMC (HSMC) for inference and model learning of nonlinear SSM, which can exempt us from learning proposals and reduce the model complexity significantly. Based on the measure preserving property of HMC, the particles directly generated by transition function can approximate the posterior of latent states arbitrarily well. In order to better adapt to the local geometry of latent space, the HMC is conducted on Riemannian manifold defined by a positive definite metric. In addition, we show that the proposed HSMC method can improve SSMs realized by both Gaussian Processes (GP) and Neural Network (NN).

We generalize the Hamiltonian Monte Carlo algorithm with a stack of neural network layers and evaluate its ability to sample from different topologies in a two dimensional lattice gauge theory. We demonstrate that our model is able to successfully mix between modes of different topologies, significantly reducing the computational cost required to generated independent gauge field configurations. Our implementation is available at https://github.com/saforem2/l2hmc-qcd .

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort. The source code for our implementation is publicly available online at https://github.com/nftqcd/fthmc.

Classical methods to simulate quantum systems are not only a key element of the physicist's toolkit for studying many-body models but are also increasingly important for verifying and challenging upcoming quantum computers. Pauli propagation has recently emerged as a promising new family of classical algorithms for simulating digital quantum systems. Here we provide a comprehensive account of Pauli propagation, tracing its algorithmic structure from its bit-level implementation and formulation as a tree-search problem, all the way to its high-level user applications for simulating quantum circuits and dynamics. Utilising these observations, we present PauliPropagation.jl, a Julia software package that can perform rapid Pauli propagation simulation straight out-of-the-box and can be used more generally as a building block for novel simulation algorithms.

This study introduces amangkurat, an open-source Python library designed for the robust numerical simulation of relativistic scalar field dynamics governed by the nonlinear Klein-Gordon equation in (1+1)D spacetime. The software implements a hybrid computational strategy that couples Fourier pseudo-spectral spatial discretization with a symplectic Størmer-Verlet temporal integrator, ensuring both exponential spatial convergence for smooth solutions and long-term preservation of Hamiltonian structure. To optimize performance, the solver incorporates adaptive timestepping based on Courant-Friedrichs-Lewy (CFL) stability criteria and utilizes Just-In-Time (JIT) compilation for parallelized force computation. The library's capabilities are validated across four canonical physical regimes: dispersive linear wave propagation, static topological kink preservation in phi-fourth theory, integrable breather dynamics in the sine-Gordon model, and non-integrable kink-antikink collisions. Beyond standard numerical validation, this work establishes a multi-faceted analysis framework employing information-theoretic entropy metrics (Shannon, Rényi, and Tsallis), kernel density estimation, and phase space reconstruction to quantify the distinct phenomenological signatures of these regimes. Statistical hypothesis testing confirms that these scenarios represent statistically distinguishable dynamical populations. Benchmarks on standard workstation hardware demonstrate that the implementation achieves high computational efficiency, making it a viable platform for exploratory research and education in nonlinear field theory.

This paper introduces an innovative approach to analyzing and improving multi-hop reasoning in AI systems by drawing inspiration from Hamiltonian mechanics. We propose a novel framework that maps reasoning chains in embedding spaces to Hamiltonian systems, allowing us to leverage powerful analytical tools from classical physics. Our method defines a Hamiltonian function that balances the progression of reasoning (kinetic energy) against the relevance to the question at hand (potential energy). Using this framework, we analyze a large dataset of reasoning chains from a multi-hop question-answering task, revealing intriguing patterns that distinguish valid from invalid reasoning. We show that valid reasoning chains have lower Hamiltonian energy and move in ways that make the best trade-off between getting more information and answering the right question. Furthermore, we demonstrate the application of this framework to steer the creation of more efficient reasoning algorithms within AI systems. Our results not only provide new insights into the nature of valid reasoning but also open up exciting possibilities for physics-inspired approaches to understanding and improving artificial intelligence.

Recent advances in deep learning for physics have focused on discovering shared representations of target systems by incorporating physics priors or inductive biases into neural networks. While effective, these methods are limited to the system domain, where the type of system remains consistent and thus cannot ensure the adaptation to new, or unseen physical systems governed by different laws. For instance, a neural network trained on a mass-spring system cannot guarantee accurate predictions for the behavior of a two-body system or any other system with different physical laws. In this work, we take a significant leap forward by targeting cross domain generalization within the field of Hamiltonian dynamics. We model our system with a graph neural network and employ a meta learning algorithm to enable the model to gain experience over a distribution of tasks and make it adapt to new physics. Our approach aims to learn a unified Hamiltonian representation that is generalizable across multiple system domains, thereby overcoming the limitations of system-specific models. Our results demonstrate that the meta-trained model not only adapts effectively to new systems but also captures a generalized Hamiltonian representation that is consistent across different physical domains. Overall, through the use of meta learning, we offer a framework that achieves cross domain generalization, providing a step towards a unified model for understanding a wide array of dynamical systems via deep learning.

Although quantum simulation can give insight into elusive or intractable physical phenomena, many quantum simulators are unavoidably limited in the models they mimic. Such is also the case for atom arrays interacting via Rydberg states - a platform potentially capable of simulating any kind of spin exchange model, albeit with currently unattainable experimental capabilities. Here, we propose a new route towards simulating generic spin exchange Hamiltonians in atom arrays, using Floquet engineering with both global and local control. To demonstrate the versatility and applicability of our approach, we numerically investigate the generation of several spin exchange models which have yet to be realized in atom arrays, using only previously-demonstrated experimental capabilities. Our proposed scheme can be readily explored in many existing setups, providing a path to investigate a large class of exotic quantum spin models.

Quantum computation is an emerging technology with important potential for solving certain problems pivotal in various scientific and engineering disciplines. This paper introduces an efficient quantum protocol for the explicit construction of the block-encoding for an important class of Hamiltonians. Using the Schrodingerisation technique -- which converts non-conservative PDEs into conservative ones -- this particular class of Hamiltonians is shown to be sufficient for simulating any linear partial differential equations that have coefficients which are polynomial functions. The class of Hamiltonians consist of discretisations of polynomial products and sums of position and momentum operators. This construction is explicit and leverages minimal one- and two-qubit operations. The explicit construction of this block-encoding forms a fundamental building block for constructing the unitary evolution operator for this Hamiltonian. The proposed algorithm exhibits polynomial scaling with respect to the spatial partitioning size, suggesting an exponential speedup over classical finite-difference methods. This work provides an important foundation for building explicit and efficient quantum circuits for solving partial differential equations.

Recently, sophisticated deep learning-based approaches have been developed for generating efficient initial guesses to accelerate the convergence of density functional theory (DFT) calculations. While the actual initial guesses are often density matrices (DM), quantities that can convert into density matrices also qualify as alternative forms of initial guesses. Hence, existing works mostly rely on the prediction of the Hamiltonian matrix for obtaining high-quality initial guesses. However, the Hamiltonian matrix is both numerically difficult to predict and intrinsically non-transferable, hindering the application of such models in real scenarios. In light of this, we propose a method that constructs DFT initial guesses by predicting the electron density in a compact auxiliary basis representation using E(3)-equivariant neural networks. Trained on small molecules with up to 20 atoms, our model is able to achieve an average 33.3% self-consistent field (SCF) step reduction on systems up to 60 atoms, substantially outperforming Hamiltonian-centric and DM-centric models. Critically, this acceleration remains nearly constant with increasing system sizes and exhibits strong transferring behaviors across orbital basis sets and exchange-correlation (XC) functionals. To the best of our knowledge, this work represents the first and robust candidate for a universally transferable DFT acceleration method. We are also releasing the SCFbench dataset and its accompanying code to facilitate future research in this promising direction.

Physics-informed neural networks (PINNs) have emerged as a powerful paradigm for solving partial differential equations (PDEs) by embedding physical laws directly into neural network training. However, solving high-fidelity PDEs remains computationally prohibitive, particularly for parametric systems requiring multiple evaluations across varying parameter configurations. This paper presents MF-BPINN, a novel multi-fidelity framework that synergistically combines physics-informed neural networks with Bayesian uncertainty quantification and adaptive residual learning. Our approach leverages abundant low-fidelity simulations alongside sparse high-fidelity data through a hierarchical neural architecture that learns nonlinear correlations across fidelity levels. We introduce an adaptive residual network with learnable gating mechanisms that dynamically balances linear and nonlinear fidelity discrepancies. Furthermore, we develop a rigorous Bayesian framework employing Hamiltonian Monte Carlo.

This paper introduces a novel Hamiltonian-inspired neural network approach to credit scoring, designed to address the challenges of class imbalance and out-of-time (OOT) prediction in financial risk management. Drawing from concepts in Hamiltonian mechanics, we develop a symplectic optimizer and a new loss function to capture the complex dynamics of credit risk evolution. Using the Freddie Mac Single-Family Loan-Level Dataset, we evaluate our model's performance against other machine learning approaches. Our method shows superior discriminative power in OOT scenarios, as measured by the Area Under the Curve (AUC), indicating better ranking ability and robustness to class imbalance. The Hamiltonian-inspired approach shows particular strength in maintaining consistent performance between in-sample and OOT test sets, suggesting improved generalization to future, unseen data. These findings suggest that physics-inspired techniques offer a promising direction for developing more robust and reliable credit scoring models, particularly in uncertain economic situations.

Supervised machine learning approaches have been increasingly used in accelerating electronic structure prediction as surrogates of first-principle computational methods, such as density functional theory (DFT). While numerous quantum chemistry datasets focus on chemical properties and atomic forces, the ability to achieve accurate and efficient prediction of the Hamiltonian matrix is highly desired, as it is the most important and fundamental physical quantity that determines the quantum states of physical systems and chemical properties. In this work, we generate a new Quantum Hamiltonian dataset, named as QH9, to provide precise Hamiltonian matrices for 999 or 2998 molecular dynamics trajectories and 130,831 stable molecular geometries, based on the QM9 dataset. By designing benchmark tasks with various molecules, we show that current machine learning models have the capacity to predict Hamiltonian matrices for arbitrary molecules. Both the QH9 dataset and the baseline models are provided to the community through an open-source benchmark, which can be highly valuable for developing machine learning methods and accelerating molecular and materials design for scientific and technological applications. Our benchmark is publicly available at https://github.com/divelab/AIRS/tree/main/OpenDFT/QHBench.

This work presents mixed variational flows (MixFlows), a new variational family that consists of a mixture of repeated applications of a map to an initial reference distribution. First, we provide efficient algorithms for i.i.d. sampling, density evaluation, and unbiased ELBO estimation. We then show that MixFlows have MCMC-like convergence guarantees when the flow map is ergodic and measure-preserving, and provide bounds on the accumulation of error for practical implementations where the flow map is approximated. Finally, we develop an implementation of MixFlows based on uncorrected discretized Hamiltonian dynamics combined with deterministic momentum refreshment. Simulated and real data experiments show that MixFlows can provide more reliable posterior approximations than several black-box normalizing flows, as well as samples of comparable quality to those obtained from state-of-the-art MCMC methods.

Physical principles are fundamental to realistic visual simulation, but remain a significant oversight in transformer-based video generation. This gap highlights a critical limitation in rendering rigid body motion, a core tenet of classical mechanics. While computer graphics and physics-based simulators can easily model such collisions using Newton formulas, modern pretrain-finetune paradigms discard the concept of object rigidity during pixel-level global denoising. Even perfectly correct mathematical constraints are treated as suboptimal solutions (i.e., conditions) during model optimization in post-training, fundamentally limiting the physical realism of generated videos. Motivated by these considerations, we introduce, for the first time, a physics-aware reinforcement learning paradigm for video generation models that enforces physical collision rules directly in high-dimensional spaces, ensuring the physics knowledge is strictly applied rather than treated as conditions. Subsequently, we extend this paradigm to a unified framework, termed Mimicry-Discovery Cycle (MDcycle), which allows substantial fine-tuning while fully preserving the model's ability to leverage physics-grounded feedback. To validate our approach, we construct new benchmark PhysRVGBench and perform extensive qualitative and quantitative experiments to thoroughly assess its effectiveness.

Hamiltonian matrix prediction is pivotal in computational chemistry, serving as the foundation for determining a wide range of molecular properties. While SE(3) equivariant graph neural networks have achieved remarkable success in this domain, their substantial computational cost--driven by high-order tensor product (TP) operations--restricts their scalability to large molecular systems with extensive basis sets. To address this challenge, we introduce SPHNet, an efficient and scalable equivariant network, that incorporates adaptive SParsity into Hamiltonian prediction. SPHNet employs two innovative sparse gates to selectively constrain non-critical interaction combinations, significantly reducing tensor product computations while maintaining accuracy. To optimize the sparse representation, we develop a Three-phase Sparsity Scheduler, ensuring stable convergence and achieving high performance at sparsity rates of up to 70%. Extensive evaluations on QH9 and PubchemQH datasets demonstrate that SPHNet achieves state-of-the-art accuracy while providing up to a 7x speedup over existing models. Beyond Hamiltonian prediction, the proposed sparsification techniques also hold significant potential for improving the efficiency and scalability of other SE(3) equivariant networks, further broadening their applicability and impact. Our code can be found at https://github.com/microsoft/SPHNet.

In the graph node embedding problem, embedding spaces can vary significantly for different data types, leading to the need for different GNN model types. In this paper, we model the embedding update of a node feature as a Hamiltonian orbit over time. Since the Hamiltonian orbits generalize the exponential maps, this approach allows us to learn the underlying manifold of the graph in training, in contrast to most of the existing literature that assumes a fixed graph embedding manifold with a closed exponential map solution. Our proposed node embedding strategy can automatically learn, without extensive tuning, the underlying geometry of any given graph dataset even if it has diverse geometries. We test Hamiltonian functions of different forms and verify the performance of our approach on two graph node embedding downstream tasks: node classification and link prediction. Numerical experiments demonstrate that our approach adapts better to different types of graph datasets than popular state-of-the-art graph node embedding GNNs. The code is available at https://github.com/zknus/Hamiltonian-GNN.

As quantum computing transitions from theoretical physics to engineering applications, there is a growing need for accessible simulation tools that bridge the gap between abstract linear algebra and practical implementation. While text-based frameworks (like Qiskit or Cirq) are standard, they often present a steep learning curve for students and engineers accustomed to graphical system design. This paper introduces QuVI (Quantum Virtual Instrument), an open-source quantum circuit toolkit developed natively within the NI LabVIEW environment. Moving beyond initial proof-of-concept models, QuVI establishes a robust framework that leverages LabVIEW's "dataflow" paradigm, in which wires represent data and nodes represent operations, to provide an intuitive, visual analog to standard quantum circuit notation while enabling the seamless integration of classical control structures like loops and conditionals. The toolkit's capabilities are demonstrated by constructing and visualizing fundamental quantum algorithms and verifying results against theoretical predictions. By translating "Block Diagrams" directly into quantum state evolutions ("Bloch Spheres"), QuVI offers educators and researchers a powerful platform for prototyping quantum logic without leaving the graphical engineering workspace.

In order to bring quantum networks into the real world, we would like to determine the requirements of quantum network protocols including the underlying quantum hardware. Because detailed architecture proposals are generally too complex for mathematical analysis, it is natural to employ numerical simulation. Here we introduce NetSquid, the NETwork Simulator for QUantum Information using Discrete events, a discrete-event based platform for simulating all aspects of quantum networks and modular quantum computing systems, ranging from the physical layer and its control plane up to the application level. We study several use cases to showcase NetSquid's power, including detailed physical layer simulations of repeater chains based on nitrogen vacancy centres in diamond as well as atomic ensembles. We also study the control plane of a quantum switch beyond its analytically known regime, and showcase NetSquid's ability to investigate large networks by simulating entanglement distribution over a chain of up to one thousand nodes.

Reinforcement learning has recently been used to approach well-known NP-hard combinatorial problems in graph theory. Among these problems, Hamiltonian cycle problems are exceptionally difficult to analyze, even when restricted to individual instances of structurally complex graphs. In this paper, we use Monte Carlo Tree Search (MCTS), the search algorithm behind many state-of-the-art reinforcement learning algorithms such as AlphaZero, to create autonomous agents that learn to play the game of Snake, a game centered on properties of Hamiltonian cycles on grid graphs. The game of Snake can be formulated as a single-player discounted Markov Decision Process (MDP) where the agent must behave optimally in a stochastic environment. Determining the optimal policy for Snake, defined as the policy that maximizes the probability of winning - or win rate - with higher priority and minimizes the expected number of time steps to win with lower priority, is conjectured to be NP-hard. Performance-wise, compared to prior work in the Snake game, our algorithm is the first to achieve a win rate over 0.5 (a uniform random policy achieves a win rate < 2.57 times 10^{-15}), demonstrating the versatility of AlphaZero in approaching NP-hard environments.

Quantum computation is inherently hybrid, and fast classical manipulation of qubit operators is necessary to ensure scalability in quantum software. We introduce PauliEngine, a high-performance C++ framework that provides efficient primitives for Pauli string multiplication, commutators, symbolic phase tracking, and structural transformations. Built on a binary symplectic representation and optimized bit-wise operations, PauliEngine supports both numerical and symbolic coefficients and is accessible through a Python interface. Runtime benchmarks demonstrate substantial speedups over state-of-the-art implementations. PauliEngine provides a scalable backend for operator-based quantum software tools and simulations.

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

This paper presents ``Stim", a fast simulator for quantum stabilizer circuits. The paper explains how Stim works and compares it to existing tools. With no foreknowledge, Stim can analyze a distance 100 surface code circuit (20 thousand qubits, 8 million gates, 1 million measurements) in 15 seconds and then begin sampling full circuit shots at a rate of 1 kHz. Stim uses a stabilizer tableau representation, similar to Aaronson and Gottesman's CHP simulator, but with three main improvements. First, Stim improves the asymptotic complexity of deterministic measurement from quadratic to linear by tracking the {\em inverse} of the circuit's stabilizer tableau. Second, Stim improves the constant factors of the algorithm by using a cache-friendly data layout and 256 bit wide SIMD instructions. Third, Stim only uses expensive stabilizer tableau simulation to create an initial reference sample. Further samples are collected in bulk by using that sample as a reference for batches of Pauli frames propagating through the circuit.

The key challenge in the noisy intermediate-scale quantum era is finding useful circuits compatible with current device limitations. Variational quantum algorithms (VQAs) offer a potential solution by fixing the circuit architecture and optimizing individual gate parameters in an external loop. However, parameter optimization can become intractable, and the overall performance of the algorithm depends heavily on the initially chosen circuit architecture. Several quantum architecture search (QAS) algorithms have been developed to design useful circuit architectures automatically. In the case of parameter optimization alone, noise effects have been observed to dramatically influence the performance of the optimizer and final outcomes, which is a key line of study. However, the effects of noise on the architecture search, which could be just as critical, are poorly understood. This work addresses this gap by introducing a curriculum-based reinforcement learning QAS (CRLQAS) algorithm designed to tackle challenges in realistic VQA deployment. The algorithm incorporates (i) a 3D architecture encoding and restrictions on environment dynamics to explore the search space of possible circuits efficiently, (ii) an episode halting scheme to steer the agent to find shorter circuits, and (iii) a novel variant of simultaneous perturbation stochastic approximation as an optimizer for faster convergence. To facilitate studies, we developed an optimized simulator for our algorithm, significantly improving computational efficiency in simulating noisy quantum circuits by employing the Pauli-transfer matrix formalism in the Pauli-Liouville basis. Numerical experiments focusing on quantum chemistry tasks demonstrate that CRLQAS outperforms existing QAS algorithms across several metrics in both noiseless and noisy environments.

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. To address the slow convergence of the kappa=pm1 states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10^{-8} Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schr\"odinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

Simulating trajectories of multi-particle systems on complex energy landscapes is a central task in molecular dynamics (MD) and drug discovery, but remains challenging at scale due to computationally expensive and long simulations. Previous approaches leverage techniques such as flow or Schrödinger bridge matching to implicitly learn joint trajectories through data snapshots. However, many systems, including biomolecular systems and heterogeneous cell populations, undergo dynamic interactions that evolve over their trajectory and cannot be captured through static snapshots. To close this gap, we introduce Entangled Schrödinger Bridge Matching (EntangledSBM), a framework that learns the first- and second-order stochastic dynamics of interacting, multi-particle systems where the direction and magnitude of each particle's path depend dynamically on the paths of the other particles. We define the Entangled Schrödinger Bridge (EntangledSB) problem as solving a coupled system of bias forces that entangle particle velocities. We show that our framework accurately simulates heterogeneous cell populations under perturbations and rare transitions in high-dimensional biomolecular systems.

We introduce a new predator-prey model by replacing the growth and predation constant by a square matrix, and the population density as a population vector. The classical Lotka-Volterra model describes a population that either modulates or converges. Stability analysis of such models have been extensively studied by the works of Merdan (https://doi.org/10.1016/j.chaos.2007.06.062). The new model adds complexity by introducing an age group structure where the population of each age group evolves as prescribed by the Leslie matrix. The added complexity changes the behavior of the model such that the population either displays roughly an exponential growth or decay. We first provide an exact equation that describes a time evolution and use analytic techniques to obtain an approximate growth factor. We also discuss the variants of the Leslie model, i.e., the complex value predator-prey model and the competitive model. We then prove the Last Species Standing theorem that determines the dominant population in the large time limit. The recursive structure of the model denies the application of simple regression. We discuss a machine learning scheme that allows an admissible fit for the population evolution of Paramecium Aurelia and Paramecium Caudatum. Another potential avenue to simplify the computation is to use the machinery of quantum operators. We demonstrate the potential of this approach by computing the Hamiltonian of a simple Leslie system.

We introduce qclab++, a light-weight, fully-templated C++ package for GPU-accelerated quantum circuit simulations. The code offers a high degree of portability as it has no external dependencies and the GPU kernels are generated through OpenMP offloading. qclab++ is designed for performance and numerical stability through highly optimized gate simulation algorithms for 1-qubit, controlled 1-qubit, and 2-qubit gates. Furthermore, we also introduce qclab, a quantum circuit toolbox for Matlab with a syntax that mimics qclab++. This provides users the flexibility and ease of use of a scripting language like Matlab for studying their quantum algorithms, while offering high-performance GPU acceleration when required. As such, the qclab++ library offers a unique combination of features. We compare the CPU simulator in qclab++ with the GPU kernels generated by OpenMP and observe a speedup of over 40times. Furthermore, we also compare qclab++ to other circuit simulation packages, such as cirq-qsim and qibo, in a series of benchmarks conducted on NERSC's Perlmutter system and illustrate its competitiveness.

We introduce the framework of model space into quantum imaginary time evolution (QITE) to enable stable estimation of ground and excited states using a quantum computer. Model-space QITE (MSQITE) propagates a model space to the exact one by retaining its orthogonality, and hence is able to describe multiple states simultaneously. The quantum Lanczos (QLanczos) algorithm is extended to MSQITE to accelerate the convergence. The present scheme is found to outperform both the standard QLanczos and the recently proposed folded-spectrum QITE in simulating excited states. Moreover, we demonstrate that spin contamination can be effectively removed by shifting the imaginary time propagator, and thus excited states with a particular spin quantum number are efficiently captured without falling into the different spin states that have lower energies. We also investigate how different levels of the unitary approximation employed in MSQITE can affect the results. The effectiveness of the algorithm over QITE is demonstrated by noise simulations for the H4 model system.

The theory of open quantum systems lays the foundations for a substantial part of modern research in quantum science and engineering. Rooted in the dimensionality of their extended Hilbert spaces, the high computational complexity of simulating open quantum systems calls for the development of strategies to approximate their dynamics. In this paper, we present an approach for tackling open quantum system dynamics. Using an exact probabilistic formulation of quantum physics based on positive operator-valued measure (POVM), we compactly represent quantum states with autoregressive transformer neural networks; such networks bring significant algorithmic flexibility due to efficient exact sampling and tractable density. We further introduce the concept of String States to partially restore the symmetry of the autoregressive transformer neural network and improve the description of local correlations. Efficient algorithms have been developed to simulate the dynamics of the Liouvillian superoperator using a forward-backward trapezoid method and find the steady state via a variational formulation. Our approach is benchmarked on prototypical one and two-dimensional systems, finding results which closely track the exact solution and achieve higher accuracy than alternative approaches based on using Markov chain Monte Carlo to sample restricted Boltzmann machines. Our work provides general methods for understanding quantum dynamics in various contexts, as well as techniques for solving high-dimensional probabilistic differential equations in classical setups.

The collisionless Boltzmann equation (CBE) is a fundamental equation that governs the dynamics of a broad range of astrophysical systems from space plasma to star clusters and galaxies. It is computationally expensive to integrate the CBE directly in a multi-dimensional phase space, and thus the applications to realistic astrophysical problems have been limited so far. Recently, Todorova & Steijl (2020) proposed an efficient quantum algorithm to solve the CBE with significantly reduced computational complexity. We extend the algorithm to perform quantum simulations of self-gravitating systems, incorporating the method to calculate gravity with the major Fourier modes of the density distribution extracted from the solution-encoding quantum state. Our method improves the dependency of time and space complexities on Nv , the number of grid points in each velocity coordinate, compared to the classical simulation methods. We then conduct some numerical demonstrations of our method. We first run a 1+1 dimensional test calculation of free streaming motion on 64*64 grids using 13 simulated qubits and validate our method. We then perform simulations of Jeans collapse, and compare the result with analytic and linear theory calculations. It will thus allow us to perform large-scale CBE simulations on future quantum computers.

Recent advances in quantum information science enabled the development of quantum communication network prototypes and created an opportunity to study full-stack quantum network architectures. This work develops SeQUeNCe, a comprehensive, customizable quantum network simulator. Our simulator consists of five modules: Hardware models, Entanglement Management protocols, Resource Management, Network Management, and Application. This framework is suitable for simulation of quantum network prototypes that capture the breadth of current and future hardware technologies and protocols. We implement a comprehensive suite of network protocols and demonstrate the use of SeQUeNCe by simulating a photonic quantum network with nine routers equipped with quantum memories. The simulation capabilities are illustrated in three use cases. We show the dependence of quantum network throughput on several key hardware parameters and study the impact of classical control message latency. We also investigate quantum memory usage efficiency in routers and demonstrate that redistributing memory according to anticipated load increases network capacity by 69.1% and throughput by 6.8%. We design SeQUeNCe to enable comparisons of alternative quantum network technologies, experiment planning, and validation and to aid with new protocol design. We are releasing SeQUeNCe as an open source tool and aim to generate community interest in extending it.

Quantum Zeno Effect (QZE) has been one of the most interesting phenomena in quantum mechanics ever since its discovery in 1977 by Misra and Sudarshan [J. Math. Phys. 18, 756 (1977)]. There have been many attempts for experimental realization of the same. Here, we present the first ever simulation of QZE on IBM quantum experience platform. We simulate a two-level system for Rabi-driven oscillation and then disturb the time evolution by intermediate repetitive measurements using quantum gates to increase the survival probability of the qubit in the initial state. The circuits are designed along with the added intermediate measurements and executed on IBM quantum simulator, and the outcomes are shown to be consistent with the predictions. The increasing survival probability with the number of intermediate measurements demonstrates QZE. Furthermore, some alternative explanations for the obtained results are provided which leads to some ambiguity in giving the exact reasoning for the observed outcomes.

The Sachdev-Ye-Kitaev (SYK) model, known for its strong quantum correlations and chaotic behavior, serves as a key platform for quantum gravity studies. However, variationally preparing thermal states on near-term quantum processors for large systems (N>12, where N is the number of Majorana fermions) presents a significant challenge due to the rapid growth in the complexity of parameterized quantum circuits. This paper addresses this challenge by integrating reinforcement learning (RL) with convolutional neural networks, employing an iterative approach to optimize the quantum circuit and its parameters. The refinement process is guided by a composite reward signal derived from entropy and the expectation values of the SYK Hamiltonian. This approach reduces the number of CNOT gates by two orders of magnitude for systems Ngeq12 compared to traditional methods like first-order Trotterization. We demonstrate the effectiveness of the RL framework in both noiseless and noisy quantum hardware environments, maintaining high accuracy in thermal state preparation. This work advances a scalable, RL-based framework with applications for quantum gravity studies and out-of-time-ordered thermal correlators computation in quantum many-body systems on near-term quantum hardware. The code is available at https://github.com/Aqasch/solving_SYK_model_with_RL.

Generative models have advanced significantly in sampling material systems with continuous variables, such as atomistic structures. However, their application to discrete variables, like atom types or spin states, remains underexplored. In this work, we introduce a Boltzmann generator built on discrete flow matching, specifically tailored for systems with discrete phase-space coordinates (e.g., the Ising model or crystalline compounds). This approach enables a single model to sample free energy surfaces over a wide temperature range with minimal training overhead. In addition, the model generation is scalable to larger lattice sizes than those in the training set. We demonstrate the effectiveness of our approach on the 2D Ising model, showing efficient and reliable free energy sampling. This framework provides a scalable and computationally efficient solution for discrete coordinate systems and can be extended to sample the alchemical degrees of freedom in crystalline compounds.

We propose a quantum version of a generative diffusion model. In this algorithm, artificial neural networks are replaced with parameterized quantum circuits, in order to directly generate quantum states. We present both a full quantum and a latent quantum version of the algorithm; we also present a conditioned version of these models. The models' performances have been evaluated using quantitative metrics complemented by qualitative assessments. An implementation of a simplified version of the algorithm has been executed on real NISQ quantum hardware.

Quantum algorithms based on variational approaches are one of the most promising methods to construct quantum solutions and have found a myriad of applications in the last few years. Despite the adaptability and simplicity, their scalability and the selection of suitable ans\"atzs remain key challenges. In this work, we report an algorithmic framework based on nested Monte-Carlo Tree Search (MCTS) coupled with the combinatorial multi-armed bandit (CMAB) model for the automated design of quantum circuits. Through numerical experiments, we demonstrated our algorithm applied to various kinds of problems, including the ground energy problem in quantum chemistry, quantum optimisation on a graph, solving systems of linear equations, and finding encoding circuit for quantum error detection codes. Compared to the existing approaches, the results indicate that our circuit design algorithm can explore larger search spaces and optimise quantum circuits for larger systems, showing both versatility and scalability.

We present developments and applications for the diagonalization of shell-model hamiltonians in a discrete non-orthogonal basis (DNO-SM). The method, and its actual numerical implementation CARINA, based on mean-field and beyond-mean field techniques has already been applied in previous studies and is focused on basis states selection optimization. The method is benchmarked against a full set of sd shell exact diagonalizations, and is applied for the first time to the heavy deformed ^{254}No nucleus.

Diffusion models (DMs) represent state-of-the-art generative models for continuous inputs. DMs work by constructing a Stochastic Differential Equation (SDE) in the input space (ie, position space), and using a neural network to reverse it. In this work, we introduce a novel generative modeling framework grounded in phase space dynamics, where a phase space is defined as {an augmented space encompassing both position and velocity.} Leveraging insights from Stochastic Optimal Control, we construct a path measure in the phase space that enables efficient sampling. {In contrast to DMs, our framework demonstrates the capability to generate realistic data points at an early stage of dynamics propagation.} This early prediction sets the stage for efficient data generation by leveraging additional velocity information along the trajectory. On standard image generation benchmarks, our model yields favorable performance over baselines in the regime of small Number of Function Evaluations (NFEs). Furthermore, our approach rivals the performance of diffusion models equipped with efficient sampling techniques, underscoring its potential as a new tool generative modeling.

Simulating physics using Graph Neural Networks (GNNs) is predominantly driven by message-passing architectures, which face challenges in scaling and efficiency, particularly in handling large, complex meshes. These architectures have inspired numerous enhancements, including multigrid approaches and K-hop aggregation (using neighbours of distance K), yet they often introduce significant complexity and suffer from limited in-depth investigations. In response to these challenges, we propose a novel Graph Transformer architecture that leverages the adjacency matrix as an attention mask. The proposed approach incorporates innovative augmentations, including Dilated Sliding Windows and Global Attention, to extend receptive fields without sacrificing computational efficiency. Through extensive experimentation, we evaluate model size, adjacency matrix augmentations, positional encoding and K-hop configurations using challenging 3D computational fluid dynamics (CFD) datasets. We also train over 60 models to find a scaling law between training FLOPs and parameters. The introduced models demonstrate remarkable scalability, performing on meshes with up to 300k nodes and 3 million edges. Notably, the smallest model achieves parity with MeshGraphNet while being 7times faster and 6times smaller. The largest model surpasses the previous state-of-the-art by 38.8\% on average and outperforms MeshGraphNet by 52\% on the all-rollout RMSE, while having a similar training speed. Code and datasets are available at https://github.com/DonsetPG/graph-physics.

Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike favorable trade-offs between accuracy and efficiency. However, high-dimensional scientific simulations are very expensive to run, and solvers and parameters must often be tuned individually to each system studied. Here we introduce MeshGraphNets, a framework for learning mesh-based simulations using graph neural networks. Our model can be trained to pass messages on a mesh graph and to adapt the mesh discretization during forward simulation. Our results show it can accurately predict the dynamics of a wide range of physical systems, including aerodynamics, structural mechanics, and cloth. The model's adaptivity supports learning resolution-independent dynamics and can scale to more complex state spaces at test time. Our method is also highly efficient, running 1-2 orders of magnitude faster than the simulation on which it is trained. Our approach broadens the range of problems on which neural network simulators can operate and promises to improve the efficiency of complex, scientific modeling tasks.

Physics is based on probabilities as fundamental entities of a mathematical description. Expectation values of observables are computed according to the classical statistical rule. The overall probability distribution for one world covers all times. The quantum formalism arises once one focuses on the evolution of the time-local probabilistic information. Wave functions or the density matrix allow the formulation of a general linear evolution law for classical statistics. The quantum formalism for classical statistics is a powerful tool which allows us to implement for generalized Ising models the momentum observable with the associated Fourier representation. The association of operators to observables permits the computation of expectation values in terms of the density matrix by the usual quantum rule. We show that probabilistic cellular automata are quantum systems in a formulation with discrete time steps and real wave functions. With a complex structure the evolution operator for automata can be expressed in terms of a Hamiltonian involving fermionic creation and annihilation operators. The time-local probabilistic information amounts to a subsystem of the overall probabilistic system which is correlated with its environment consisting of the past and future. Such subsystems typically involve probabilistic observables for which only a probability distribution for their possible measurement values is available. Incomplete statistics does not permit to compute classical correlation functions for arbitrary subsystem-observables. Bell's inequalities are not generally applicable.

Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamiltonian with respect to a quantum state through measurements on a quantum device. To guide the selection of measurement methods designed for this observable estimation problem, we propose a benchmark called CSHOREBench (Common States and Hamiltonians for ObseRvable Estimation Benchmark) that assesses the performance of these methods against a set of common molecular Hamiltonians and common states encountered during the runtime of hybrid quantum-classical algorithms. In CSHOREBench, we account for resource utilization of a quantum computer through measurements of a prepared state, and a classical computer through computational runtime spent in proposing measurements and classical post-processing of acquired measurement outcomes. We apply CSHOREBench considering a variety of measurement methods on Hamiltonians of size up to 16 qubits. Our discussion is aided by using the framework of decision diagrams which provides an efficient data structure for various randomized methods and illustrate how to derandomize distributions on decision diagrams. In numerical simulations, we find that the methods of decision diagrams and derandomization are the most preferable. In experiments on IBM quantum devices against small molecules, we observe that decision diagrams reduces the number of measurements made by classical shadows by more than 80%, that made by locally biased classical shadows by around 57%, and consistently require fewer quantum measurements along with lower classical computational runtime than derandomization. Furthermore, CSHOREBench is empirically efficient to run when considering states of random quantum ansatz with fixed depth.

Understanding equilibration and thermalization in isolated many-body quantum systems is a central challenge in quantum physics. The traditional approach focuses on the study of the full state of the quantum system which, at equilibrium, is best described by the Diagonal Ensemble. Here, we present Observable Statistical Mechanics, a novel paradigm that shifts attention from the full quantum state to the statistics of measurement outcomes. This approach is grounded in the Maximum Observable Entropy Principle, positing that equilibrium measurement statistics tend to maximize observable entropy under conserved average energy. By focusing on accessible measurements, the theory accurately predicts equilibrium probability distributions without needing detailed microscopic information like the energy eigenstates. Extensive numerical experiments on 7 spin-1/2 Hamiltonians demonstrate the broad applicability and robustness of this framework.

The Dragonfly network, with its high-radix and low-diameter structure, is a leading interconnect in high-performance computing. A major challenge is workload interference on shared network links. Parallel discrete event simulation (PDES) is commonly used to analyze workload interference. However, high-fidelity PDES is computationally expensive, making it impractical for large-scale or real-time scenarios. Hybrid simulation that incorporates data-driven surrogate models offers a promising alternative, especially for forecasting application runtime, a task complicated by the dynamic behavior of network traffic. We present \ourmodel, a surrogate model that combines graph neural networks (GNNs) and large language models (LLMs) to capture both spatial and temporal patterns from port level router data. \ourmodel outperforms existing statistical and machine learning baselines, enabling accurate runtime prediction and supporting efficient hybrid simulation of Dragonfly networks.

Accurate and efficient physical simulations are essential in science and engineering, yet traditional numerical solvers face significant challenges in computational cost when handling simulations across dynamic scenarios involving complex geometries, varying boundary/initial conditions, and diverse physical parameters. While deep learning offers promising alternatives, existing methods often struggle with flexibility and generalization, particularly on unstructured meshes, which significantly limits their practical applicability. To address these challenges, we propose PhysGTO, an efficient Graph-Transformer Operator for learning physical dynamics through explicit manifold embeddings in both physical and latent spaces. In the physical space, the proposed Unified Graph Embedding module aligns node-level conditions and constructs sparse yet structure-preserving graph connectivity to process heterogeneous inputs. In the latent space, PhysGTO integrates a lightweight flux-oriented message-passing scheme with projection-inspired attention to capture local and global dependencies, facilitating multilevel interactions among complex physical correlations. This design ensures linear complexity relative to the number of mesh points, reducing both the number of trainable parameters and computational costs in terms of floating-point operations (FLOPs), and thereby allowing efficient inference in real-time applications. We introduce a comprehensive benchmark spanning eleven datasets, covering problems with unstructured meshes, transient flow dynamics, and large-scale 3D geometries. PhysGTO consistently achieves state-of-the-art accuracy while significantly reducing computational costs, demonstrating superior flexibility, scalability, and generalization in a wide range of simulation tasks.

Rydberg atom arrays have emerged as a powerful platform to simulate a number of exotic quantum ground states and phase transitions. To verify these capabilities numerically, we develop a versatile quantum Monte Carlo sampling technique which operates in the reduced Hilbert space generated by enforcing the constraint of a Rydberg blockade. We use the framework of stochastic series expansion and show that in the restricted space, the configuration space of operator strings can be understood as a hard rod gas in d+1 dimensions. We use this mapping to develop cluster algorithms which can be visualized as various non-local movements of rods. We study the efficiency of each of our updates individually and collectively. To elucidate the utility of the algorithm, we show that it can efficiently generate the phase diagram of a Rydberg atom array, to temperatures much smaller than all energy scales involved, on a Kagom\'e link lattice. This is of broad interest as the presence of a Z_2 spin liquid has been hypothesized recently.

Energy filter methods in combination with quantum simulation can efficiently access the properties of quantum many-body systems at finite energy densities [Lu et al. PRX Quantum 2, 020321 (2021)]. Classically simulating this algorithm with tensor networks can be used to investigate the microcanonical properties of large spin chains, as recently shown in [Yang et al. Phys. Rev. B 106, 024307 (2022)]. Here we extend this strategy to explore the properties of off-diagonal matrix elements of observables in the energy eigenbasis, fundamentally connected to the thermalization behavior and the eigenstate thermalization hypothesis. We test the method on integrable and non-integrable spin chains of up to 60 sites, much larger than accessible with exact diagonalization. Our results allow us to explore the scaling of the off-diagonal functions with the size and energy difference, and to establish quantitative differences between integrable and non-integrable cases.

Realistic simulation is critical for applications ranging from robotics to animation. Traditional analytic simulators sometimes struggle to capture sufficiently realistic simulation which can lead to problems including the well known "sim-to-real" gap in robotics. Learned simulators have emerged as an alternative for better capturing real-world physical dynamics, but require access to privileged ground truth physics information such as precise object geometry or particle tracks. Here we propose a method for learning simulators directly from observations. Visual Particle Dynamics (VPD) jointly learns a latent particle-based representation of 3D scenes, a neural simulator of the latent particle dynamics, and a renderer that can produce images of the scene from arbitrary views. VPD learns end to end from posed RGB-D videos and does not require access to privileged information. Unlike existing 2D video prediction models, we show that VPD's 3D structure enables scene editing and long-term predictions. These results pave the way for downstream applications ranging from video editing to robotic planning.

We introduce rd-spiral, an open-source Python library for simulating 2D reaction-diffusion systems using pseudo-spectral methods. The framework combines FFT-based spatial discretization with adaptive Dormand-Prince time integration, achieving exponential convergence while maintaining pedagogical clarity. We analyze three dynamical regimes: stable spirals, spatiotemporal chaos, and pattern decay, revealing extreme non-Gaussian statistics (kurtosis >96) in stable states. Information-theoretic metrics show 10.7% reduction in activator-inhibitor coupling during turbulence versus 6.5% in stable regimes. The solver handles stiffness ratios >6:1 with features including automated equilibrium classification and checkpointing. Effect sizes (delta=0.37--0.78) distinguish regimes, with asymmetric field sensitivities to perturbations. By balancing computational rigor with educational transparency, rd-spiral bridges theoretical and practical nonlinear dynamics.

Initial value problems -- a system of ordinary differential equations and corresponding initial conditions -- can be used to describe many physical phenomena including those arise in classical mechanics. We have developed a novel approach to solve physics-based initial value problems using unsupervised machine learning. We propose a deep learning framework that models the dynamics of a variety of mechanical systems through neural networks. Our framework is flexible, allowing us to solve non-linear, coupled, and chaotic dynamical systems. We demonstrate the effectiveness of our approach on systems including a free particle, a particle in a gravitational field, a classical pendulum, and the H\'enon--Heiles system (a pair of coupled harmonic oscillators with a non-linear perturbation, used in celestial mechanics). Our results show that deep neural networks can successfully approximate solutions to these problems, producing trajectories which conserve physical properties such as energy and those with stationary action. We note that probabilistic activation functions, as defined in this paper, are required to learn any solutions of initial value problems in their strictest sense, and we introduce coupled neural networks to learn solutions of coupled systems.

In recent years, there has been an emerging trend of combining two innovations in computer science and physics to achieve better computation capability. Exploring the potential of quantum computation to achieve highly efficient performance in various tasks is a vital development in engineering and a valuable question in sciences, as it has a significant potential to provide exponential speedups for technologically complex problems that are specifically advantageous to quantum computers. However, one key issue in unleashing this potential is constructing an efficient approach to load classical data into quantum states that can be executed by quantum computers or quantum simulators on classical hardware. Therefore, the split-step quantum walks (SSQW) algorithm was proposed to address this limitation. We facilitate SSQW to design parameterized quantum circuits (PQC) that can generate probability distributions and optimize the parameters to achieve the desired distribution using a variational solver. A practical example of implementing SSQW using Qiskit has been released as open-source software. Showing its potential as a promising method for generating desired probability amplitude distributions highlights the potential application of SSQW in option pricing through quantum simulation.

The dot product attention mechanism, originally designed for natural language processing tasks, is a cornerstone of modern Transformers. It adeptly captures semantic relationships between word pairs in sentences by computing a similarity overlap between queries and keys. In this work, we explore the suitability of Transformers, focusing on their attention mechanisms, in the specific domain of the parametrization of variational wave functions to approximate ground states of quantum many-body spin Hamiltonians. Specifically, we perform numerical simulations on the two-dimensional J_1-J_2 Heisenberg model, a common benchmark in the field of quantum many-body systems on lattice. By comparing the performance of standard attention mechanisms with a simplified version that excludes queries and keys, relying solely on positions, we achieve competitive results while reducing computational cost and parameter usage. Furthermore, through the analysis of the attention maps generated by standard attention mechanisms, we show that the attention weights become effectively input-independent at the end of the optimization. We support the numerical results with analytical calculations, providing physical insights of why queries and keys should be, in principle, omitted from the attention mechanism when studying large systems.

We consider the task of predicting Hamiltonian matrices to accelerate electronic structure calculations, which plays an important role in physics, chemistry, and materials science. Motivated by the inherent relationship between the off-diagonal blocks of the Hamiltonian matrix and the SO(2) local frame, we propose a novel and efficient network, called QHNetV2, that achieves global SO(3) equivariance without the costly SO(3) Clebsch-Gordan tensor products. This is achieved by introducing a set of new efficient and powerful SO(2)-equivariant operations and performing all off-diagonal feature updates and message passing within SO(2) local frames, thereby eliminating the need of SO(3) tensor products. Moreover, a continuous SO(2) tensor product is performed within the SO(2) local frame at each node to fuse node features, mimicking the symmetric contraction operation. Extensive experiments on the large QH9 and MD17 datasets demonstrate that our model achieves superior performance across a wide range of molecular structures and trajectories, highlighting its strong generalization capability. The proposed SO(2) operations on SO(2) local frames offer a promising direction for scalable and symmetry-aware learning of electronic structures. Our code will be released as part of the AIRS library https://github.com/divelab/AIRS.

While there has been significant progress in the field of 3D avatar creation from visual observations, modeling physically plausible dynamics of humans with loose garments remains a challenging problem. Although a few existing works address this problem by leveraging physical simulation, they suffer from limited accuracy or robustness to novel animation inputs. In this work, we present MPMAvatar, a framework for creating 3D human avatars from multi-view videos that supports highly realistic, robust animation, as well as photorealistic rendering from free viewpoints. For accurate and robust dynamics modeling, our key idea is to use a Material Point Method-based simulator, which we carefully tailor to model garments with complex deformations and contact with the underlying body by incorporating an anisotropic constitutive model and a novel collision handling algorithm. We combine this dynamics modeling scheme with our canonical avatar that can be rendered using 3D Gaussian Splatting with quasi-shadowing, enabling high-fidelity rendering for physically realistic animations. In our experiments, we demonstrate that MPMAvatar significantly outperforms the existing state-of-the-art physics-based avatar in terms of (1) dynamics modeling accuracy, (2) rendering accuracy, and (3) robustness and efficiency. Additionally, we present a novel application in which our avatar generalizes to unseen interactions in a zero-shot manner-which was not achievable with previous learning-based methods due to their limited simulation generalizability. Our project page is at: https://KAISTChangmin.github.io/MPMAvatar/

Recent methods such as Score Distillation Sampling (SDS) and Variational Score Distillation (VSD) using 2D diffusion models for text-to-3D generation have demonstrated impressive generation quality. However, the long generation time of such algorithms significantly degrades the user experience. To tackle this problem, we propose DreamPropeller, a drop-in acceleration algorithm that can be wrapped around any existing text-to-3D generation pipeline based on score distillation. Our framework generalizes Picard iterations, a classical algorithm for parallel sampling an ODE path, and can account for non-ODE paths such as momentum-based gradient updates and changes in dimensions during the optimization process as in many cases of 3D generation. We show that our algorithm trades parallel compute for wallclock time and empirically achieves up to 4.7x speedup with a negligible drop in generation quality for all tested frameworks.

We present an open-source Python implementation of an idealized high-order pseudo-spectral solver for the one-dimensional nonlinear Schr\"odinger equation (NLSE). The solver combines Fourier spectral spatial discretization with an adaptive eighth-order Dormand-Prince time integration scheme to achieve machine-precision conservation of mass and near-perfect preservation of momentum and energy for smooth solutions. The implementation accurately reproduces fundamental NLSE phenomena including soliton collisions with analytically predicted phase shifts, Akhmediev breather dynamics, and the development of modulation instability from noisy initial conditions. Four canonical test cases validate the numerical scheme: single soliton propagation, two-soliton elastic collision, breather evolution, and noise-seeded modulation instability. The solver employs a 2/3 dealiasing rule with exponential filtering to prevent aliasing errors from the cubic nonlinearity. Statistical analysis using Shannon, R\'enyi, and Tsallis entropies quantifies the spatio-temporal complexity of solutions, while phase space representations reveal the underlying coherence structure. The implementation prioritizes code transparency and educational accessibility over computational performance, providing a valuable pedagogical tool for exploring nonlinear wave dynamics. Complete source code, documentation, and example configurations are freely available, enabling reproducible computational experiments across diverse physical contexts where the NLSE governs wave evolution, including nonlinear optics, Bose-Einstein condensates, and ocean surface waves.

We describe Qiskit, a software development kit for quantum information science. We discuss the key design decisions that have shaped its development, and examine the software architecture and its core components. We demonstrate an end-to-end workflow for solving a problem in condensed matter physics on a quantum computer that serves to highlight some of Qiskit's capabilities, for example the representation and optimization of circuits at various abstraction levels, its scalability and retargetability to new gates, and the use of quantum-classical computations via dynamic circuits. Lastly, we discuss some of the ecosystem of tools and plugins that extend Qiskit for various tasks, and the future ahead.

Video generation models have emerged as high-fidelity models of the physical world, capable of synthesizing high-quality videos capturing fine-grained interactions between agents and their environments conditioned on multi-modal user inputs. Their impressive capabilities address many of the long-standing challenges faced by physics-based simulators, driving broad adoption in many problem domains, e.g., robotics. For example, video models enable photorealistic, physically consistent deformable-body simulation without making prohibitive simplifying assumptions, which is a major bottleneck in physics-based simulation. Moreover, video models can serve as foundation world models that capture the dynamics of the world in a fine-grained and expressive way. They thus overcome the limited expressiveness of language-only abstractions in describing intricate physical interactions. In this survey, we provide a review of video models and their applications as embodied world models in robotics, encompassing cost-effective data generation and action prediction in imitation learning, dynamics and rewards modeling in reinforcement learning, visual planning, and policy evaluation. Further, we highlight important challenges hindering the trustworthy integration of video models in robotics, which include poor instruction following, hallucinations such as violations of physics, and unsafe content generation, in addition to fundamental limitations such as significant data curation, training, and inference costs. We present potential future directions to address these open research challenges to motivate research and ultimately facilitate broader applications, especially in safety-critical settings.

We present a trainable framework for efficiently generating gauge configurations, and discuss ongoing work in this direction. In particular, we consider the problem of sampling configurations from a 4D SU(3) lattice gauge theory, and consider a generalized leapfrog integrator in the molecular dynamics update that can be trained to improve sampling efficiency. Code is available online at https://github.com/saforem2/l2hmc-qcd.

We present a neural operator architecture to simulate Lagrangian dynamics, such as fluid flow, granular flows, and elastoplasticity. Traditional numerical methods, such as the finite element method (FEM), suffer from long run times and large memory consumption. On the other hand, approaches based on graph neural networks are faster but still suffer from long computation times on dense graphs, which are often required for high-fidelity simulations. Our model, GIOROM or Graph Interaction Operator for Reduced-Order Modeling, learns temporal dynamics within a reduced-order setting, capturing spatial features from a highly sparse graph representation of the input and generalizing to arbitrary spatial locations during inference. The model is geometry-aware and discretization-agnostic and can generalize to different initial conditions, velocities, and geometries after training. We show that point clouds of the order of 100,000 points can be inferred from sparse graphs with sim1000 points, with negligible change in computation time. We empirically evaluate our model on elastic solids, Newtonian fluids, Non-Newtonian fluids, Drucker-Prager granular flows, and von Mises elastoplasticity. On these benchmarks, our approach results in a 25times speedup compared to other neural network-based physics simulators while delivering high-fidelity predictions of complex physical systems and showing better performance on most benchmarks. The code and the demos are provided at https://github.com/HrishikeshVish/GIOROM.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

We point out that the Lyapunov exponent of the eigenstate places restrictions on the eigenvalue. Consequently, with regard to non-Hermitian systems, even without any symmetry, the non-conservative Hamiltonians can exhibit real spectra as long as Lyapunov exponents of eigenstates inhibit imaginary parts of eigenvalues. Our findings open up a new route to study non-Hermitian physics.

We present a web-based software tool, the Virtual Quantum Optics Laboratory (VQOL), that may be used for designing and executing realistic simulations of quantum optics experiments. A graphical user interface allows one to rapidly build and configure a variety of different optical experiments, while the runtime environment provides unique capabilities for visualization and analysis. All standard linear optical components are available as well as sources of thermal, coherent, and entangled Gaussian states. A unique aspect of VQOL is the introduction of non-Gaussian measurements using detectors modeled as deterministic devices that "click" when the amplitude of the light falls above a given threshold. We describe the underlying theoretical models and provide several illustrative examples. We find that VQOL provides a a faithful representation of many experimental quantum optics phenomena and may serve as both a useful instructional tool for students as well as a valuable research tool for practitioners.

Constraint handling remains a key bottleneck in quantum combinatorial optimization. While slack-variable-based encodings are straightforward, they significantly increase qubit counts and circuit depth, challenging the scalability of quantum solvers. In this work, we investigate a suite of Lagrangian-based optimization techniques including dual ascent, bundle methods, cutting plane approaches, and augmented Lagrangian formulations for solving constrained combinatorial problems on quantum simulators and hardware. Our framework is applied to three representative NP-hard problems: the Travelling Salesman Problem (TSP), the Multi-Dimensional Knapsack Problem (MDKP), and the Maximum Independent Set (MIS). We demonstrate that MDKP and TSP, with their inequality-based or degree-constrained structures, allow for slack-free reformulations, leading to significant qubit savings without compromising performance. In contrast, MIS does not inherently benefit from slack elimination but still gains in feasibility and objective quality from principled Lagrangian updates. We benchmark these methods across classically hard instances, analyzing trade-offs in qubit usage, feasibility, and optimality gaps. Our results highlight the flexibility of Lagrangian formulations as a scalable alternative to naive QUBO penalization, even when qubit savings are not always achievable. This work provides practical insights for deploying constraint-aware quantum optimization pipelines, with applications in logistics, network design, and resource allocation.

Training-free guided sampling in diffusion models leverages off-the-shelf pre-trained networks, such as an aesthetic evaluation model, to guide the generation process. Current training-free guided sampling algorithms obtain the guidance energy function based on a one-step estimate of the clean image. However, since the off-the-shelf pre-trained networks are trained on clean images, the one-step estimation procedure of the clean image may be inaccurate, especially in the early stages of the generation process in diffusion models. This causes the guidance in the early time steps to be inaccurate. To overcome this problem, we propose Symplectic Adjoint Guidance (SAG), which calculates the gradient guidance in two inner stages. Firstly, SAG estimates the clean image via n function calls, where n serves as a flexible hyperparameter that can be tailored to meet specific image quality requirements. Secondly, SAG uses the symplectic adjoint method to obtain the gradients accurately and efficiently in terms of the memory requirements. Extensive experiments demonstrate that SAG generates images with higher qualities compared to the baselines in both guided image and video generation tasks.

Quantum circuits -- built from local unitary gates and local measurements -- are a new playground for quantum many-body physics and a tractable setting to explore universal collective phenomena far-from-equilibrium. These models have shed light on longstanding questions about thermalization and chaos, and on the underlying universal dynamics of quantum information and entanglement. In addition, such models generate new sets of questions and give rise to phenomena with no traditional analog, such as new dynamical phases in quantum systems that are monitored by an external observer. Quantum circuit dynamics is also topical in view of experimental progress in building digital quantum simulators that allow control of precisely these ingredients. Randomness in the circuit elements allows a high level of theoretical control, with a key theme being mappings between real-time quantum dynamics and effective classical lattice models or dynamical processes. Many of the universal phenomena that can be identified in this tractable setting apply to much wider classes of more structured many-body dynamics.

Learning the continuous dynamics of a system from snapshots of its temporal marginals is a problem which appears throughout natural sciences and machine learning, including in quantum systems, single-cell biological data, and generative modeling. In these settings, we assume access to cross-sectional samples that are uncorrelated over time, rather than full trajectories of samples. In order to better understand the systems under observation, we would like to learn a model of the underlying process that allows us to propagate samples in time and thereby simulate entire individual trajectories. In this work, we propose Action Matching, a method for learning a rich family of dynamics using only independent samples from its time evolution. We derive a tractable training objective, which does not rely on explicit assumptions about the underlying dynamics and does not require back-propagation through differential equations or optimal transport solvers. Inspired by connections with optimal transport, we derive extensions of Action Matching to learn stochastic differential equations and dynamics involving creation and destruction of probability mass. Finally, we showcase applications of Action Matching by achieving competitive performance in a diverse set of experiments from biology, physics, and generative modeling.

Recent research has been increasingly focusing on developing 3D world models that simulate complex real-world scenarios. World models have found broad applications across various domains, including embodied AI, autonomous driving, entertainment, etc. A more realistic simulation with accurate physics will effectively narrow the sim-to-real gap and allow us to gather rich information about the real world conveniently. While traditional manual modeling has enabled the creation of virtual 3D scenes, modern approaches have leveraged advanced machine learning algorithms for 3D world generation, with most recent advances focusing on generative methods that can create virtual worlds based on user instructions. This work explores such a research direction by proposing LatticeWorld, a simple yet effective 3D world generation framework that streamlines the industrial production pipeline of 3D environments. LatticeWorld leverages lightweight LLMs (LLaMA-2-7B) alongside the industry-grade rendering engine (e.g., Unreal Engine 5) to generate a dynamic environment. Our proposed framework accepts textual descriptions and visual instructions as multimodal inputs and creates large-scale 3D interactive worlds with dynamic agents, featuring competitive multi-agent interaction, high-fidelity physics simulation, and real-time rendering. We conduct comprehensive experiments to evaluate LatticeWorld, showing that it achieves superior accuracy in scene layout generation and visual fidelity. Moreover, LatticeWorld achieves over a 90times increase in industrial production efficiency while maintaining high creative quality compared with traditional manual production methods. Our demo video is available at https://youtu.be/8VWZXpERR18

The steep computational cost of diffusion models at inference hinders their use as fast physics emulators. In the context of image and video generation, this computational drawback has been addressed by generating in the latent space of an autoencoder instead of the pixel space. In this work, we investigate whether a similar strategy can be effectively applied to the emulation of dynamical systems and at what cost. We find that the accuracy of latent-space emulation is surprisingly robust to a wide range of compression rates (up to 1000x). We also show that diffusion-based emulators are consistently more accurate than non-generative counterparts and compensate for uncertainty in their predictions with greater diversity. Finally, we cover practical design choices, spanning from architectures to optimizers, that we found critical to train latent-space emulators.

We present FreeBird, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice-gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang-Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, FreeBird provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird offers a versatile framework for exploring the thermodynamics of interfacial phenomena.

Recently, many mesh-based graph neural network (GNN) models have been proposed for modeling complex high-dimensional physical systems. Remarkable achievements have been made in significantly reducing the solving time compared to traditional numerical solvers. These methods are typically designed to i) reduce the computational cost in solving physical dynamics and/or ii) propose techniques to enhance the solution accuracy in fluid and rigid body dynamics. However, it remains under-explored whether they are effective in addressing the challenges of flexible body dynamics, where instantaneous collisions occur within a very short timeframe. In this paper, we present Hierarchical Contact Mesh Transformer (HCMT), which uses hierarchical mesh structures and can learn long-range dependencies (occurred by collisions) among spatially distant positions of a body -- two close positions in a higher-level mesh correspond to two distant positions in a lower-level mesh. HCMT enables long-range interactions, and the hierarchical mesh structure quickly propagates collision effects to faraway positions. To this end, it consists of a contact mesh Transformer and a hierarchical mesh Transformer (CMT and HMT, respectively). Lastly, we propose a flexible body dynamics dataset, consisting of trajectories that reflect experimental settings frequently used in the display industry for product designs. We also compare the performance of several baselines using well-known benchmark datasets. Our results show that HCMT provides significant performance improvements over existing methods. Our code is available at https://github.com/yuyudeep/hcmt.

Navigation and manipulation are core capabilities in Embodied AI, yet training agents with these capabilities in the real world faces high costs and time complexity. Therefore, sim-to-real transfer has emerged as a key approach, yet the sim-to-real gap persists. This survey examines how physics simulators address this gap by analyzing their properties overlooked in previous surveys. We also analyze their features for navigation and manipulation tasks, along with hardware requirements. Additionally, we offer a resource with benchmark datasets, metrics, simulation platforms, and cutting-edge methods-such as world models and geometric equivariance-to help researchers select suitable tools while accounting for hardware constraints.

The Poisson equation has wide applications in many areas of science and engineering. Although there are some quantum algorithms that can efficiently solve the Poisson equation, they generally require a fault-tolerant quantum computer which is beyond the current technology. In this paper, we propose a Variational Quantum Algorithm (VQA) to solve the Poisson equation, which can be executed on Noise Intermediate-Scale Quantum (NISQ) devices. In detail, we first adopt the finite difference method to transform the Poisson equation into a linear system. Then, according to the special structure of the linear system, we find an explicit tensor product decomposition, with only 2log n+1 items, of its coefficient matrix under a specific set of simple operators, where n is the dimension of the coefficient matrix. This implies that the proposed VQA only needs O(log n) measurements, which dramatically reduce quantum resources. Additionally, we perform quantum Bell measurements to efficiently evaluate the expectation values of simple operators. Numerical experiments demonstrate that our algorithm can effectively solve the Poisson equation.

Physics simulation is paramount for modeling and utilizing 3D scenes in various real-world applications. However, integrating with state-of-the-art 3D scene rendering techniques such as Gaussian Splatting (GS) remains challenging. Existing models use additional meshing mechanisms, including triangle or tetrahedron meshing, marching cubes, or cage meshes. Alternatively, we can modify the physics-grounded Newtonian dynamics to align with 3D Gaussian components. Current models take the first-order approximation of a deformation map, which locally approximates the dynamics by linear transformations. In contrast, our GS for Physics-Based Simulations (GASP) pipeline uses parametrized flat Gaussian distributions. Consequently, the problem of modeling Gaussian components using the physics engine is reduced to working with 3D points. In our work, we present additional rules for manipulating Gaussians, demonstrating how to adapt the pipeline to incorporate meshes, control Gaussian sizes during simulations, and enhance simulation efficiency. This is achieved through the Gaussian grouping strategy, which implements hierarchical structuring and enables simulations to be performed exclusively on selected Gaussians. The resulting solution can be integrated into any physics engine that can be treated as a black box. As demonstrated in our studies, the proposed pipeline exhibits superior performance on a diverse range of benchmark datasets designed for 3D object rendering. The project webpage, which includes additional visualizations, can be found at https://waczjoan.github.io/GASP.

We introduce a new family of physics-inspired generative models termed PFGM++ that unifies diffusion models and Poisson Flow Generative Models (PFGM). These models realize generative trajectories for N dimensional data by embedding paths in N{+}D dimensional space while still controlling the progression with a simple scalar norm of the D additional variables. The new models reduce to PFGM when D{=}1 and to diffusion models when D{to}infty. The flexibility of choosing D allows us to trade off robustness against rigidity as increasing D results in more concentrated coupling between the data and the additional variable norms. We dispense with the biased large batch field targets used in PFGM and instead provide an unbiased perturbation-based objective similar to diffusion models. To explore different choices of D, we provide a direct alignment method for transferring well-tuned hyperparameters from diffusion models (D{to} infty) to any finite D values. Our experiments show that models with finite D can be superior to previous state-of-the-art diffusion models on CIFAR-10/FFHQ 64{times}64 datasets, with FID scores of 1.91/2.43 when D{=}2048/128. In class-conditional setting, D{=}2048 yields current state-of-the-art FID of 1.74 on CIFAR-10. In addition, we demonstrate that models with smaller D exhibit improved robustness against modeling errors. Code is available at https://github.com/Newbeeer/pfgmpp

Quantum many-body physics simulation has important impacts on understanding fundamental science and has applications to quantum materials design and quantum technology. However, due to the exponentially growing size of the Hilbert space with respect to the particle number, a direct simulation is intractable. While representing quantum states with tensor networks and neural networks are the two state-of-the-art methods for approximate simulations, each has its own limitations in terms of expressivity and inductive bias. To address these challenges, we develop a novel architecture, Autoregressive Neural TensorNet (ANTN), which bridges tensor networks and autoregressive neural networks. We show that Autoregressive Neural TensorNet parameterizes normalized wavefunctions, allows for exact sampling, generalizes the expressivity of tensor networks and autoregressive neural networks, and inherits a variety of symmetries from autoregressive neural networks. We demonstrate our approach on quantum state learning as well as finding the ground state of the challenging 2D J_1-J_2 Heisenberg model with different systems sizes and coupling parameters, outperforming both tensor networks and autoregressive neural networks. Our work opens up new opportunities for scientific simulations of quantum many-body physics and quantum technology.

The Markov entropy decomposition (MED) is a recently-proposed, cluster-based simulation method for finite temperature quantum systems with arbitrary geometry. In this paper, we detail numerical algorithms for performing the required steps of the MED, principally solving a minimization problem with a preconditioned Newton's algorithm, as well as how to extract global susceptibilities and thermal responses. We demonstrate the power of the method with the spin-1/2 XXZ model on the 2D square lattice, including the extraction of critical points and details of each phase. Although the method shares some qualitative similarities with exact-diagonalization, we show the MED is both more accurate and significantly more flexible.

Interactive world models that simulate object dynamics are crucial for robotics, VR, and AR. However, it remains a significant challenge to learn physics-consistent dynamics models from limited real-world video data, especially for deformable objects with spatially-varying physical properties. To overcome the challenge of data scarcity, we propose PhysWorld, a novel framework that utilizes a simulator to synthesize physically plausible and diverse demonstrations to learn efficient world models. Specifically, we first construct a physics-consistent digital twin within MPM simulator via constitutive model selection and global-to-local optimization of physical properties. Subsequently, we apply part-aware perturbations to the physical properties and generate various motion patterns for the digital twin, synthesizing extensive and diverse demonstrations. Finally, using these demonstrations, we train a lightweight GNN-based world model that is embedded with physical properties. The real video can be used to further refine the physical properties. PhysWorld achieves accurate and fast future predictions for various deformable objects, and also generalizes well to novel interactions. Experiments show that PhysWorld has competitive performance while enabling inference speeds 47 times faster than the recent state-of-the-art method, i.e., PhysTwin.

Gaussian process state-space models (GPSSMs) provide a principled and flexible approach to modeling the dynamics of a latent state, which is observed at discrete-time points via a likelihood model. However, inference in GPSSMs is computationally and statistically challenging due to the large number of latent variables in the model and the strong temporal dependencies between them. In this paper, we propose a new method for inference in Bayesian GPSSMs, which overcomes the drawbacks of previous approaches, namely over-simplified assumptions, and high computational requirements. Our method is based on free-form variational inference via stochastic gradient Hamiltonian Monte Carlo within the inducing-variable formalism. Furthermore, by exploiting our proposed variational distribution, we provide a collapsed extension of our method where the inducing variables are marginalized analytically. We also showcase results when combining our framework with particle MCMC methods. We show that, on six real-world datasets, our approach can learn transition dynamics and latent states more accurately than competing methods.

Quantum Computing has been evolving in the last years. Although nowadays quantum algorithms performance has shown superior to their classical counterparts, quantum decoherence and additional auxiliary qubits needed for error tolerance routines have been huge barriers for quantum algorithms efficient use. These restrictions lead us to search for ways to minimize algorithms costs, i.e the number of quantum logical gates and the depth of the circuit. For this, quantum circuit synthesis and quantum circuit optimization techniques are explored. We studied the viability of using Projective Simulation, a reinforcement learning technique, to tackle the problem of quantum circuit synthesis for noise quantum computers with limited number of qubits. The agent had the task of creating quantum circuits up to 5 qubits to generate GHZ states in the IBM Tenerife (IBM QX4) quantum processor. Our simulations demonstrated that the agent had a good performance but its capacity for learning new circuits decreased as the number of qubits increased.

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational quantum learning models to predict potential energy surfaces and atomic forces from ab initio training data. However, the trainability and scalability of such models are still limited, due to both theoretical and practical barriers. Inspired by recent developments in geometric classical and quantum machine learning, here we design quantum neural networks that explicitly incorporate, as a data-inspired prior, an extensive set of physically relevant symmetries. We find that our invariant quantum learning models outperform their more generic counterparts on individual molecules of growing complexity. Furthermore, we study a water dimer as a minimal example of a system with multiple components, showcasing the versatility of our proposed approach and opening the way towards larger simulations. Our results suggest that molecular force fields generation can significantly profit from leveraging the framework of geometric quantum machine learning, and that chemical systems represent, in fact, an interesting and rich playground for the development and application of advanced quantum machine learning tools.

Kerr nonlinear oscillators driven by a two-photon process are promising systems to encode quantum information and to ensure a hardware-efficient scaling towards fault-tolerant quantum computation. In this paper, we show that an extra control parameter, the detuning of the two-photon drive with respect to the oscillator resonance, plays a crucial role in the properties of the defined qubit. At specific values of this detuning, we benefit from strong symmetries in the system, leading to multiple degeneracies in the spectrum of the effective confinement Hamiltonian. Overall, these degeneracies lead to a stronger suppression of bit-flip errors. We also study the combination of such Hamiltonian confinement with colored dissipation to suppress leakage outside of the bosonic code space. We show that the additional degeneracies allow us to perform fast and high-fidelity gates while preserving a strong suppression of bit-flip errors.

The accessibility of spatially distributed data, enabled by affordable sensors, field, and numerical experiments, has facilitated the development of data-driven solutions for scientific problems, including climate change, weather prediction, and urban planning. Neural Partial Differential Equations (Neural PDEs), which combine deep learning (DL) techniques with domain expertise (e.g., governing equations) for parameterization, have proven to be effective in capturing valuable correlations within spatiotemporal datasets. However, sparse and noisy measurements coupled with modeling approximation introduce aleatoric and epistemic uncertainties. Therefore, quantifying uncertainties propagated from model inputs to outputs remains a challenge and an essential goal for establishing the trustworthiness of Neural PDEs. This work evaluates various Uncertainty Quantification (UQ) approaches for both Forward and Inverse Problems in scientific applications. Specifically, we investigate the effectiveness of Bayesian methods, such as Hamiltonian Monte Carlo (HMC) and Monte-Carlo Dropout (MCD), and a more conventional approach, Deep Ensembles (DE). To illustrate their performance, we take two canonical PDEs: Burger's equation and the Navier-Stokes equation. Our results indicate that Neural PDEs can effectively reconstruct flow systems and predict the associated unknown parameters. However, it is noteworthy that the results derived from Bayesian methods, based on our observations, tend to display a higher degree of certainty in their predictions as compared to those obtained using the DE. This elevated certainty in predictions suggests that Bayesian techniques might underestimate the true underlying uncertainty, thereby appearing more confident in their predictions than the DE approach.

We explore the use of quantum generative adversarial networks QGANs for modeling eye movement velocity data. We assess whether the advanced computational capabilities of QGANs can enhance the modeling of complex stochastic distribution beyond the traditional mathematical models, particularly the Markov model. The findings indicate that while QGANs demonstrate potential in approximating complex distributions, the Markov model consistently outperforms in accurately replicating the real data distribution. This comparison underlines the challenges and avenues for refinement in time series data generation using quantum computing techniques. It emphasizes the need for further optimization of quantum models to better align with real-world data characteristics.

Quantum computing offers a powerful new perspective on probabilistic and collective behaviors traditionally taught in statistical physics. This paper presents two classroom-ready modules that integrate quantum computing into the undergraduate curriculum using Qiskit: the quantum random walk and the Ising model. Both modules allow students to simulate and contrast classical and quantum systems, deepening their understanding of concepts such as superposition, interference, and statistical distributions. We outline the quantum circuits involved, provide sample code and student activities, and discuss how each example can be used to enhance student engagement with statistical physics. These modules are suitable for integration into courses in statistical mechanics, modern physics, or as part of an introductory unit on quantum computing.

Simulation-based optimization is a widely used method to solve stochastic optimization problems. This method aims to identify an optimal solution by maximizing the expected value of the objective function. However, due to its computational complexity, the function cannot be accurately evaluated directly, hence it is estimated through simulation. Exploiting the enhanced efficiency of Quantum Amplitude Estimation (QAE) compared to classical Monte Carlo simulation, it frequently outpaces classical simulation-based optimization, resulting in notable performance enhancements in various scenarios. In this work, we make use of a quantum-enhanced algorithm for simulation-based optimization and apply it to solve a variant of the classical Newsvendor problem which is known to be NP-hard. Such problems provide the building block for supply chain management, particularly in inventory management and procurement optimization under risks and uncertainty

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

Modeling the time-dependent evolution of electron density is essential for understanding quantum mechanical behaviors of condensed matter and enabling predictive simulations in spectroscopy, photochemistry, and ultrafast science. Yet, while machine learning methods have advanced static density prediction, modeling its spatiotemporal dynamics remains largely unexplored. In this work, we introduce a generative framework that combines a 3D convolutional autoencoder with a latent diffusion model (LDM) to learn electron density trajectories from ab-initio molecular dynamics (AIMD) simulations. Our method encodes electron densities into a compact latent space and predicts their future states by sampling from the learned conditional distribution, enabling stable long-horizon rollouts without drift or collapse. To preserve statistical fidelity, we incorporate a scaled Jensen-Shannon divergence regularization that aligns generated and reference density distributions. On AIMD trajectories of liquid lithium at 800 K, our model accurately captures both the spatial correlations and the log-normal-like statistical structure of the density. The proposed framework has the potential to accelerate the simulation of quantum dynamics and overcome key challenges faced by current spatiotemporal machine learning methods as surrogates of quantum mechanical simulators.

Despite the success of physics-informed neural networks (PINNs) in approximating partial differential equations (PDEs), PINNs can sometimes fail to converge to the correct solution in problems involving complicated PDEs. This is reflected in several recent studies on characterizing the "failure modes" of PINNs, although a thorough understanding of the connection between PINN failure modes and sampling strategies is missing. In this paper, we provide a novel perspective of failure modes of PINNs by hypothesizing that training PINNs relies on successful "propagation" of solution from initial and/or boundary condition points to interior points. We show that PINNs with poor sampling strategies can get stuck at trivial solutions if there are propagation failures, characterized by highly imbalanced PDE residual fields. To mitigate propagation failures, we propose a novel Retain-Resample-Release sampling (R3) algorithm that can incrementally accumulate collocation points in regions of high PDE residuals with little to no computational overhead. We provide an extension of R3 sampling to respect the principle of causality while solving time-dependent PDEs. We theoretically analyze the behavior of R3 sampling and empirically demonstrate its efficacy and efficiency in comparison with baselines on a variety of PDE problems.

Simulators offer the possibility of safe, low-cost development of self-driving systems. However, current driving simulators exhibit na\"ive behavior models for background traffic. Hand-tuned scenarios are typically added during simulation to induce safety-critical situations. An alternative approach is to adversarially perturb the background traffic trajectories. In this paper, we study this approach to safety-critical driving scenario generation using the CARLA simulator. We use a kinematic bicycle model as a proxy to the simulator's true dynamics and observe that gradients through this proxy model are sufficient for optimizing the background traffic trajectories. Based on this finding, we propose KING, which generates safety-critical driving scenarios with a 20% higher success rate than black-box optimization. By solving the scenarios generated by KING using a privileged rule-based expert algorithm, we obtain training data for an imitation learning policy. After fine-tuning on this new data, we show that the policy becomes better at avoiding collisions. Importantly, our generated data leads to reduced collisions on both held-out scenarios generated via KING as well as traditional hand-crafted scenarios, demonstrating improved robustness.

Quantum error correction with biased-noise qubits can drastically reduce the hardware overhead for universal and fault-tolerant quantum computation. Cat qubits are a promising realization of biased-noise qubits as they feature an exponential error bias inherited from their non-local encoding in the phase space of a quantum harmonic oscillator. To confine the state of an oscillator to the cat qubit manifold, two main approaches have been considered so far: a Kerr-based Hamiltonian confinement with high gate performances, and a dissipative confinement with robust protection against a broad range of noise mechanisms. We introduce a new combined dissipative and Hamiltonian confinement scheme based on two-photon dissipation together with a Two-Photon Exchange (TPE) Hamiltonian. The TPE Hamiltonian is similar to Kerr nonlinearity, but unlike the Kerr it only induces a bounded distinction between even- and odd-photon eigenstates, a highly beneficial feature for protecting the cat qubits with dissipative mechanisms. Using this combined confinement scheme, we demonstrate fast and bias-preserving gates with drastically improved performance compared to dissipative or Hamiltonian schemes. In addition, this combined scheme can be implemented experimentally with only minor modifications of existing dissipative cat qubit experiments.

Video imaging is often affected by complex degradations such as blur, noise, and compression artifacts. Traditional restoration methods follow a "single-task single-model" paradigm, resulting in poor generalization and high computational cost, limiting their applicability in real-world scenarios with diverse degradation types. We propose UniFlowRestore, a general video restoration framework that models restoration as a time-continuous evolution under a prompt-guided and physics-informed vector field. A physics-aware backbone PhysicsUNet encodes degradation priors as potential energy, while PromptGenerator produces task-relevant prompts as momentum. These components define a Hamiltonian system whose vector field integrates inertial dynamics, decaying physical gradients, and prompt-based guidance. The system is optimized via a fixed-step ODE solver to achieve efficient and unified restoration across tasks. Experiments show that UniFlowRestore delivers stateof-the-art performance with strong generalization and efficiency. Quantitative results demonstrate that UniFlowRestore achieves state-of-the-art performance, attaining the highest PSNR (33.89 dB) and SSIM (0.97) on the video denoising task, while maintaining top or second-best scores across all evaluated tasks.

We present Symphony, an E(3)-equivariant autoregressive generative model for 3D molecular geometries that iteratively builds a molecule from molecular fragments. Existing autoregressive models such as G-SchNet and G-SphereNet for molecules utilize rotationally invariant features to respect the 3D symmetries of molecules. In contrast, Symphony uses message-passing with higher-degree E(3)-equivariant features. This allows a novel representation of probability distributions via spherical harmonic signals to efficiently model the 3D geometry of molecules. We show that Symphony is able to accurately generate small molecules from the QM9 dataset, outperforming existing autoregressive models and approaching the performance of diffusion models.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

Accurate and efficient simulations of physical phenomena governed by partial differential equations (PDEs) are important for scientific and engineering progress. While traditional numerical solvers are powerful, they are often computationally expensive. Recently, data-driven methods have emerged as alternatives, but they frequently suffer from error accumulation and limited physical consistency, especially in multiphysics and complex geometries. To address these challenges, we propose PEGNet, a Physics-Embedded Graph Network that incorporates PDE-guided message passing to redesign the graph neural network architecture. By embedding key PDE dynamics like convection, viscosity, and diffusion into distinct message functions, the model naturally integrates physical constraints into its forward propagation, producing more stable and physically consistent solutions. Additionally, a hierarchical architecture is employed to capture multi-scale features, and physical regularization is integrated into the loss function to further enforce adherence to governing physics. We evaluated PEGNet on benchmarks, including custom datasets for respiratory airflow and drug delivery, showing significant improvements in long-term prediction accuracy and physical consistency over existing methods. Our code is available at https://github.com/Yanghuoshan/PEGNet.

We introduce Adjoint Sampling, a highly scalable and efficient algorithm for learning diffusion processes that sample from unnormalized densities, or energy functions. It is the first on-policy approach that allows significantly more gradient updates than the number of energy evaluations and model samples, allowing us to scale to much larger problem settings than previously explored by similar methods. Our framework is theoretically grounded in stochastic optimal control and shares the same theoretical guarantees as Adjoint Matching, being able to train without the need for corrective measures that push samples towards the target distribution. We show how to incorporate key symmetries, as well as periodic boundary conditions, for modeling molecules in both cartesian and torsional coordinates. We demonstrate the effectiveness of our approach through extensive experiments on classical energy functions, and further scale up to neural network-based energy models where we perform amortized conformer generation across many molecular systems. To encourage further research in developing highly scalable sampling methods, we plan to open source these challenging benchmarks, where successful methods can directly impact progress in computational chemistry.

About 90% of the computing resources available to the LHCb experiment has been spent to produce simulated data samples for Run 2 of the Large Hadron Collider at CERN. The upgraded LHCb detector will be able to collect larger data samples, requiring many more simulated events to analyze the data to be collected in Run 3. Simulation is a key necessity of analysis to interpret signal, reject background and measure efficiencies. The needed simulation will far exceed the pledged resources, requiring an evolution in technologies and techniques to produce these simulated data samples. In this contribution, we discuss Lamarr, a Gaudi-based framework to speed-up the simulation production parameterizing both the detector response and the reconstruction algorithms of the LHCb experiment. Deep Generative Models powered by several algorithms and strategies are employed to effectively parameterize the high-level response of the single components of the LHCb detector, encoding within neural networks the experimental errors and uncertainties introduced in the detection and reconstruction phases. Where possible, models are trained directly on real data, statistically subtracting any background components by applying appropriate reweighing procedures. Embedding Lamarr in the general LHCb Gauss Simulation framework allows to combine its execution with any of the available generators in a seamless way. The resulting software package enables a simulation process independent of the detailed simulation used to date.

Diffusion models suffer from slow sample generation at inference time. Therefore, developing a principled framework for fast deterministic/stochastic sampling for a broader class of diffusion models is a promising direction. We propose two complementary frameworks for accelerating sample generation in pre-trained models: Conjugate Integrators and Splitting Integrators. Conjugate integrators generalize DDIM, mapping the reverse diffusion dynamics to a more amenable space for sampling. In contrast, splitting-based integrators, commonly used in molecular dynamics, reduce the numerical simulation error by cleverly alternating between numerical updates involving the data and auxiliary variables. After extensively studying these methods empirically and theoretically, we present a hybrid method that leads to the best-reported performance for diffusion models in augmented spaces. Applied to Phase Space Langevin Diffusion [Pandey & Mandt, 2023] on CIFAR-10, our deterministic and stochastic samplers achieve FID scores of 2.11 and 2.36 in only 100 network function evaluations (NFE) as compared to 2.57 and 2.63 for the best-performing baselines, respectively. Our code and model checkpoints will be made publicly available at https://github.com/mandt-lab/PSLD.

Implicit Neural Spatial Representation (INSR) has emerged as an effective representation of spatially-dependent vector fields. This work explores solving time-dependent PDEs with INSR. Classical PDE solvers introduce both temporal and spatial discretizations. Common spatial discretizations include meshes and meshless point clouds, where each degree-of-freedom corresponds to a location in space. While these explicit spatial correspondences are intuitive to model and understand, these representations are not necessarily optimal for accuracy, memory usage, or adaptivity. Keeping the classical temporal discretization unchanged (e.g., explicit/implicit Euler), we explore INSR as an alternative spatial discretization, where spatial information is implicitly stored in the neural network weights. The network weights then evolve over time via time integration. Our approach does not require any training data generated by existing solvers because our approach is the solver itself. We validate our approach on various PDEs with examples involving large elastic deformations, turbulent fluids, and multi-scale phenomena. While slower to compute than traditional representations, our approach exhibits higher accuracy and lower memory consumption. Whereas classical solvers can dynamically adapt their spatial representation only by resorting to complex remeshing algorithms, our INSR approach is intrinsically adaptive. By tapping into the rich literature of classic time integrators, e.g., operator-splitting schemes, our method enables challenging simulations in contact mechanics and turbulent flows where previous neural-physics approaches struggle. Videos and codes are available on the project page: http://www.cs.columbia.edu/cg/INSR-PDE/

As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates "self-consuming loops" which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made exponentially more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.

A large amount of effort has recently been put into understanding the barren plateau phenomenon. In this perspective article, we face the increasingly loud elephant in the room and ask a question that has been hinted at by many but not explicitly addressed: Can the structure that allows one to avoid barren plateaus also be leveraged to efficiently simulate the loss classically? We present strong evidence that commonly used models with provable absence of barren plateaus are also classically simulable, provided that one can collect some classical data from quantum devices during an initial data acquisition phase. This follows from the observation that barren plateaus result from a curse of dimensionality, and that current approaches for solving them end up encoding the problem into some small, classically simulable, subspaces. Thus, while stressing quantum computers can be essential for collecting data, our analysis sheds serious doubt on the non-classicality of the information processing capabilities of parametrized quantum circuits for barren plateau-free landscapes. We end by discussing caveats in our arguments, the role of smart initializations and the possibility of provably superpolynomial, or simply practical, advantages from running parametrized quantum circuits.

Nonlinear quantum photonics serves as a cornerstone in photonic quantum technologies, such as universal quantum computing and quantum communications. The emergence of integrated photonics platform not only offers the advantage of large-scale manufacturing but also provides a variety of engineering methods. Given the complexity of integrated photonics engineering, a comprehensive simulation framework is essential to fully harness the potential of the platform. In this context, we introduce a nonlinear quantum photonics simulation framework which can accurately model a variety of features such as adiabatic waveguide, material anisotropy, linear optics components, photon losses, and detectors. Furthermore, utilizing the framework, we have developed a device scheme, chip-scale temporal walk-off compensation, that is useful for various quantum information processing tasks. Applying the simulation framework, we show that the proposed device scheme can enhance the squeezing parameter of photon-pair sources and the conversion efficiency of quantum frequency converters without relying on higher pump power.

We present QuantumLLMInstruct (QLMMI), an innovative dataset featuring over 500,000 meticulously curated instruction-following problem-solution pairs designed specifically for quantum computing - the largest and most comprehensive dataset of its kind. Originating from over 90 primary seed domains and encompassing hundreds of subdomains autonomously generated by LLMs, QLMMI marks a transformative step in the diversity and richness of quantum computing datasets. Designed for instruction fine-tuning, QLMMI seeks to significantly improve LLM performance in addressing complex quantum computing challenges across a wide range of quantum physics topics. While Large Language Models (LLMs) have propelled advancements in computational science with datasets like Omni-MATH and OpenMathInstruct, these primarily target Olympiad-level mathematics, leaving quantum computing largely unexplored. The creation of QLMMI follows a rigorous four-stage methodology. Initially, foundational problems are developed using predefined templates, focusing on critical areas such as synthetic Hamiltonians, QASM code generation, Jordan-Wigner transformations, and Trotter-Suzuki quantum circuit decompositions. Next, detailed and domain-specific solutions are crafted to ensure accuracy and relevance. In the third stage, the dataset is enriched through advanced reasoning techniques, including Chain-of-Thought (CoT) and Task-Oriented Reasoning and Action (ToRA), which enhance problem-solution diversity while adhering to strict mathematical standards. Lastly, a zero-shot Judge LLM performs self-assessments to validate the dataset's quality and reliability, minimizing human oversight requirements.