Related papers: sGDML: Constructing Accurate and Data Efficient Mo…
This work presents the Griffith-type phase-field formation at large deformation in the framework of adaptive edge-based smoothed finite element method (ES-FEM) for the first time. Therein the phase-field modeling of fractures has attracted…
Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials. Universal machine learning interatomic potentials (UMLIPs)$^{1-3}$ offer a computationally efficient alternative to density…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Aggregate programming is a field-based coordination paradigm with over a decade of exploration and successful applications across domains including sensor networks, robotics, and IoT, with implementations in various programming languages,…
In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…
Quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations have been developed to simulate molecular systems, where an explicit description of changes in the electronic structure is necessary. However, QM/MM MD…
Physics-Informed Machine Learning (PIML) offers a powerful paradigm of integrating data with physical laws to address important scientific problems, such as parameter estimation, inferring hidden physics, equation discovery, and state…
Neural Stochastic Differential Equations (Neural SDEs) have emerged as powerful mesh-free generative models for continuous stochastic processes, with critical applications in fields such as finance, physics, and biology. Previous…
In this paper we show that our Machine Learning (ML) approach, CoMLSim (Composable Machine Learning Simulator), can simulate PDEs on highly-resolved grids with higher accuracy and generalization to out-of-distribution source terms and…
Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of atoms has been achieved for the heterogeneous catalytic system of H$_2$/Pt(111) using the FLARE Bayesian force field. This achievement provides…
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…
An active learning procedure called Deep Potential Generator (DP-GEN) is proposed for the construction of accurate and transferable machine learning-based models of the potential energy surface (PES) for the molecular modeling of materials.…
Federated learning (FL) is a rapidly growing research field in machine learning. However, existing FL libraries cannot adequately support diverse algorithmic development; inconsistent dataset and model usage make fair algorithm comparison…
The smooth particle mesh Ewald (SPME) method is the standard method for computing the electrostatic interactions in the molecular simulations. In this work, the multiple staggered mesh Ewald (MSME) method is proposed to boost the accuracy…
Parameter inference for stochastic differential equation mixed effects models (SDEMEMs) is a challenging problem. Analytical solutions for these models are rarely available, which means that the likelihood is also intractable. In this case,…
The development of machine-learning (ML) potentials offers significant accuracy improvements compared to molecular mechanics (MM) because of the inclusion of quantum-mechanical effects in molecular interactions. However, ML simulations are…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density…
Molecular dynamics (MD) simulation has long been the principal computational tool for exploring protein conformational landscapes and dynamics, but its application is limited by high computational cost. We present ProTDyn, a foundation…