A new machine-learned CG model predicts protein structures efficiently.
problem Developing a universal, computationally efficient protein simulation model.
method Combining deep learning with all-atom protein simulations to create a transferable CG force field.
result The model predicts protein structures, intermediates, and fluctuations efficiently.
Improved CG force-field learning from all-atom data.
problem Training accurate coarse-grained models from all-atom simulations is challenging.
method Optimized force mapping to improve statistical efficiency of force-field learning.
result Substantially improved CG force-fields can be learned from the same simulation data.
DiAMoNDBack models protein backmapping from coarse-grained Cα traces.
problem Restoring all-atom details from coarse-grained protein representations.
method Autoregressive denoising diffusion model for residue-by-residue backmapping.
result Achieves state-of-the-art reconstruction performance in diverse applications.
LSS learns molecular trajectories from MD data.
problem Limited integration time steps in MD simulations.
method Three deep learning networks for slow collective variables, dynamics, and configuration reconstruction.
result Generates ultra-long synthetic folding trajectories.
Molecular dynamics simulations provide theoretical insight into the microscopic behavior of materials in condensed phase and, as a predictive tool, enable computational design of new compounds. However, because of the large temporal and spatial scales involved in thermodynamic and kinetic phenomena in materials, atomis…
Timewarp accelerates molecular dynamics by learning to simulate long timescales.
problem Efficiently simulating long timescales in molecular dynamics.
method Uses a normalizing flow to learn large time steps in Markov chain Monte Carlo.
result Generalizes to unseen small peptides, accelerating sampling.
GDML learns effective CG models from all-atom data.
problem Learning effective coarse-grained force fields efficiently.
method Ensemble learning with stratified sampling and GDML.
result GDML yields smaller free energy error than neural networks.
New algorithm efficiently trains machine learning models to atomic forces data.
problem Efficiently training machine learning models to large amounts of force data.
method Developed an efficient algorithm for training machine learning models to all available force data.
result Training to all available force data is only a few times more expensive than training to energies alone.
Framework learns surrogates for molecular dynamics across multiple time-scales.
problem Stable molecular dynamics simulations require small time-steps, but long-time-scale moments need repeated simulations.
method Implicit Transfer Operator Learning with denoising diffusion probabilistic models and SE(3) equivariant architecture.
result Models can generate self-consistent stochastic dynamics across multiple time-scales.
Atomistic or ab-initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible with such computationally expensive simulations is the definition of coarse-grained molecular models.…
DECAF optimizes molecular graphs for ensemble properties, improving drug design accuracy.
problem Designing molecules with ensemble properties rather than single conformations.
method DECAF uses Boltzmann-expected design with decoupled annealing flows to optimize molecular graphs.
result DECAF optimizes molecular graphs to shift ensemble properties towards targets, improving accuracy over single-conformer methods.
A new method speeds up sampling of Boltzmann distribution in high-dimensional systems.
problem High computational cost of obtaining Jacobian of flow-based models in high dimensions.
method Flow perturbation method that incorporates stochastic perturbations and reweighting.
result Achieves unbiased sampling of Boltzmann distribution with orders of magnitude speedup.
We prove that the exponential growth rate of the regular language of penetration sequences is smaller than the growth rate of the regular language of normal form words, if the acceptor of the regular language of normal form words is strongly connected. Moreover, we show that the latter property is satisfied for all irr…
New method uses geometric moments for accurate machine learning potentials.
problem Creating high-dimensional potential energy surfaces efficiently.
method Feed-forward neural networks with invariant local molecular descriptors based on geometric moments.
result Accuracy comparable to established models, high efficiency.
New neural network predicts accurate protein complex structures.
problem Predicting accurate protein complex structures from atomic coordinates.
method Rotation-equivariant neural network combining point-based representation, equivariance, local convolutions, and hierarchical subsampling.
result Significant improvement in identifying accurate structural models.
We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model wher…
The simulator is an R package that streamlines the process of performing simulations by creating a common infrastructure that can be easily used and reused across projects. Methodological statisticians routinely write simulations to compare their methods to preexisting ones. While developing ideas, there is a temptatio…
PAMS is a Python-based platform for simulating artificial markets.
problem Simulating complex market behaviors for research and education.
method Developed as a Python-based simulator with deep learning integration.
result Demonstrated effectiveness through agent price prediction studies.
The interpretability of machine learning, particularly for deep neural networks, is crucial for decision making in real-world applications. One approach is replacing the un-interpretable machine learning model with a surrogate model, which has a simple structure for interpretation. Another approach is understanding the…
Smartfluidnet accelerates Eulerian fluid simulation with neural networks.
problem Current neural network methods for Eulerian fluid simulation lack flexibility and generalization.
method Smartfluidnet automates model generation and dynamic switching to meet user requirements.
result Smartfluidnet achieves 1.46x and 590x speedup compared to state-of-the-art models, with better simulation quality.
Proposes a new simulator for complex arrival processes.
problem Modeling and simulating complex arrival processes with non-stationary and multi-dimensional rates.
method Integrates Monte Carlo and GANs to model a broad class of arrival processes.
result Consistent and efficient estimation of the simulator using Wasserstein distance.
ACE improves GBI for simulators by approximating cost functions, making inference more efficient.
problem Inference for misspecified simulators is overly restrictive.
method Amortized cost estimation (ACE) for Generalized Bayesian Inference (GBI).
result ACE provides accurate cost predictions and more efficient inference.
New method improves sample-efficiency in neural posterior estimation using simulator gradients.
problem High-fidelity posterior estimation with complex physical simulations is time-consuming.
method Neural Posterior Estimation (NPE) with differentiable simulators and gradient information.
result Improves sample-efficiency in posterior density estimation.
Simulates risk-neutral markets using neural spline flows.
problem Creating realistic risk-neutral market simulations.
method Developed a low-dimensional martingale representation and used neural spline flows for sampling.
result The calibrated simulator is closest to historical data with respect to Kullback-Leibler divergence.
Generative Adversarial Networks simulate elevator group control without extensive data.
problem Lack of historical real-world data for system testing.
method Used GANs to generate simulation data for a multi-car elevator system.
result GANs can be used as substitutes for expensive simulation runs, but fine-tuning is needed.
Enhances SBI accuracy with multilevel Monte Carlo for expensive simulators.
problem Limited accuracy in SBI due to expensive simulators.
method Multilevel Monte Carlo techniques for cost-effective SBI.
result Significant enhancement in SBI accuracy with fixed computational budget.
Bayesian neural networks improve simulation-based inference with limited data.
problem Inaccurate inference in data-poor regimes with limited or expensive simulations.
method Bayesian neural networks for posterior approximation, accounting for computational uncertainty.
result Bayesian neural networks produce well-calibrated posteriors with few simulations.
Improved nested simulation for financial risk measurement.
problem Efficiently estimating nested risk measures in financial engineering.
method Reusing inner simulation outputs to improve efficiency and accuracy.
result The proposed approach outperforms standard nested simulation and regression methods.
The paper develops a new simulation technique for estimating conditional expectations in financial models.
problem Estimating conditional expectations in financial models with expensive simulation of endogenous variables.
method Introduces a hierarchical simulation scheme with oversimplified defaults to address variance issues.
result The hierarchical simulation technique significantly improves the success of neural net regression for conditional expectation estimation.
Study proposes a new approach for deep hedging using artificial market simulations.
problem Challenges in selecting the best model for underlying asset simulations in deep hedging.
method Proposes artificial market simulations to replicate financial market stylized facts.
result Achieves similar performance to traditional approaches without mathematical finance models.
Improved inference efficiency for complex simulations.
problem Challenges in performing inference under resource-intensive stochastic simulators.
method Active sequential neural posterior estimation (ASNPE) integrating active learning into posterior estimation.
result Improved sample efficiency with low computational overhead.
Simulation workflow is a top-level model for the design and control of simulation process. It connects multiple simulation components with time and interaction restrictions to form a complete simulation system. Before the construction and evaluation of the component models, the validation of upper-layer simulation work…
Method improves simulation accuracy by mitigating distribution shift in hybrid systems.
problem Mitigating distribution shift in machine-learning augmented hybrid simulation.
method Tangent-space regularized estimator to control distribution shift.
result Marked improvements in simulation accuracy, especially for systems with high distribution shift.
New simulation model predicts financial market dynamics with high accuracy.
problem Extreme difficulty in financial market projections due to human behavioural complexity.
method Agent-based modeling with a hierarchical knowledge architecture to simulate diverse human groups.
result Simulator achieves 13.29% deviation in crisis scenarios and lower mean square error under normal conditions.
New emulator bridges simulators using conditional optimal transport.
problem Bridging simulators with minimal distortion.
method Flow-based approach to learn likelihood transport, COT-FM for optimal matching.
result Emulator accurately captures full correction between simulators.
New method uses low-fidelity simulations to efficiently infer parameters of high-fidelity models.
problem Challenges in inferring parameters of computationally expensive high-fidelity models.
method Multifidelity simulation-based inference using transfer learning and adaptive selection of high-fidelity parameters.
result Significant reduction in the number of high-fidelity simulations required for inference.
Moate Simulation improves accuracy and speed of financial derivative pricing.
problem Efficiently pricing financial derivatives with high accuracy.
method Discrete time simulation of probability distributions using Moate Simulation.
result Moate Simulation provides highly accurate distributions for financial derivatives pricing.
Study shows current simulations are insufficient for optimal neural network training in cosmology.
problem Insufficient training data for neural networks in cosmological inference.
method Empirical neural scaling law and Cramer-Rao bound to forecast training simulations needed.
result Current simulation suites do not provide sufficient training data for optimal neural network performance.
Optimize black-box simulators with local generative models.
problem Optimizing non-differentiable, stochastic simulators with intractable likelihoods.
method Differentiable local surrogate models based on deep generative models.
result Local surrogates enable gradient-based optimization, faster than baseline methods.
Improved flow-based inference speeds up and boosts accuracy for complex simulations.
problem Challenging inverse problems in astronomy, such as modeling strong gravitational lens systems.
method Refines flow-based generative models with simulator feedback for posterior inference.
result Improves accuracy by 53% and speeds up inference by up to 67x.
G-Sim uses LLMs to build reliable simulators for complex systems.
problem Building robust simulators for critical domains like healthcare and logistics is challenging.
method Hybrid framework combining LLM-driven structural design and empirical calibration.
result G-Sim produces reliable, causally-informed simulators that handle non-differentiable and stochastic simulators.
The paper proposes a framework to calibrate multi-agent simulation models from output series using Bayesian optimization.
problem Calibrating multi-agent simulation models from observable output series.
method Novel eligibility set concept, two-sample Kolmogorov-Smirnov test with Bonferroni correction, Bayesian optimization (BO), and trust-region BO (TuRBO).
result Demonstrated the efficiency of the proposed framework using numerical experiments.
Study uses RL to simulate realistic market behavior.
problem Traditional market simulators lack realistic dynamic behavior.
method Agent-based simulation with reinforcement learning agents.
result RL agents simulate realistic stylized facts and market behavior.
In the applications related to airborne radars, simulation has always played an important role. This is mainly because of the two fold reason of the unavailability of desired data and the difficulty associated with the collection of data under controlled environment. A simple example will be regarding the collection of…
MarS simulates financial markets using generative models.
problem Simulating realistic financial market effects.
method Order-level generative foundation model (LMM) for realistic, interactive, and controllable order generation.
result Strong scalability and robust realism in MarS.
This paper tackles non-identifiability in financial market simulations using multivariate time series data.
problem Non-identifiability issue in social simulation models, leading to indistinguishable simulated time series data.
method Proposes a maximization-based aggregation function to form a new calibration objective function using multiple time series features.
result Significant improvements in alleviating non-identifiability and achieving higher simulation fidelity.
Machine learning (especially reinforcement learning) methods for trading are increasingly reliant on simulation for agent training and testing. Furthermore, simulation is important for validation of hand-coded trading strategies and for testing hypotheses about market structure. A challenge, however, concerns the robus…
Simulates multi-asset spot and option markets using normalizing flows.
problem High-dimensionality of market call prices and dynamic preservation across simulators.
method Normalizing flows for efficient low-dimensional representations, conditional invertibility for joint distribution calibration.
result Calibrated simulators maintain dynamics of each underlying and accurately represent market call prices.