相关论文: Analytical Gradients for Molecular-Orbital-Based M…

Is there a way for a designer to evaluate the performance of a given hood frame geometry without spending significant time on simulation setup? This paper seeks to address this challenge by developing a multimodal machine-learning (MMML)…

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

We use HIP-NN, a neural network architecture that excels at predicting molecular energies, to predict atomic charges. The charge predictions are accurate over a wide range of molecules (both small and large) and for a diverse set of charge…

Accurate determination of fuel properties of complex mixtures over a wide range of pressure and temperature conditions is essential to utilizing alternative fuels. The present work aims to construct cheap-to-compute machine learning (ML)…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

Atomistic simulations of multi-component systems require accurate descriptions of interatomic interactions to resolve details in the energy of competing phases. A particularly challenging case are topologically close-packed (TCP) phases…

Online safe reinforcement learning (RL) involves training a policy that maximizes task efficiency while satisfying constraints via interacting with the environments. In this paper, our focus lies in addressing the complex challenges…

We review recent advances in machine-learning (ML) force-field methods for large-scale Landau-Lifshitz-Gilbert (LLG) simulations of metallic spin systems. We generalize the Behler-Parrinello (BP) ML architecture -- originally developed for…

Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…

We introduce sbml4md, a newly developed algorithm implemented as a software package to extract parameters of multimode anharmonic Brownian (MAB) models from molecular dynamics (MD) trajectories for simulating nonlinear vibrational spectra…

Training data are usually limited or heterogeneous in many chemical and biological applications. Existing machine learning models for chemistry and materials science fail to consider generalizing beyond training domains. In this article, we…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Molecular conformation optimization is crucial to computer-aided drug discovery and materials design. Traditional energy minimization techniques rely on iterative optimization methods that use molecular forces calculated by a physical…

Molecular dynamics is a powerful simulation tool to explore material properties. Most of the realistic material systems are too large to be simulated with first-principles molecular dynamics. Classical molecular dynamics has lower…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

This paper presents a learning-based framework for approximating an exact magnetic-field interaction model, supported by both numerical and experimental validation. High-fidelity magnetic-field interaction modeling is essential for…

Gradient orthogonalization is a simple strategy that shows great utility in speeding up gradient descent. The Muon optimizer (Jordan, Jin, et al., 2024) combines gradient orthogonalization with first-order momentum and achieves significant…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

This paper presents a novel neural network training approach for faster convergence and better generalization abilities in deep reinforcement learning. Particularly, we focus on the enhancement of training and evaluation performance in…

Marker-based Optical Motion Capture (OMC) systems and associated musculoskeletal (MSK) modelling predictions offer non-invasively obtainable insights into in vivo joint and muscle loading, aiding clinical decision-making. However, an OMC…