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Molecular dynamics (MD) simulations underpin modern computational drug discovery, materials science, and biochemistry. Recent machine learning models provide high-fidelity MD predictions without the need to repeatedly solve quantum…
Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and…
Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…
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…
Memristor-based hardware offers new possibilities for energy-efficient machine learning (ML) by providing analog in-memory matrix multiplication. Current hardware prototypes cannot fit large neural networks, and related literature covers…
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…
While self-supervised pretraining has reduced vision systems' reliance on synthetic data, simulation remains an indispensable tool for closed-loop optimization and rigorous out-of-distribution (OOD) evaluation. However, modern simulation…
The Spinsim python package simulates spin-half and spin-one quantum mechanical systems following a time dependent Shroedinger equation. It makes use of numba.cuda, which is an LLVM (Low Level Virtual Machine) compiler for Nvidia Cuda…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
Deep learning (DL) has been a revolutionary technique in various domains. To facilitate the model development and deployment, many deep learning frameworks are proposed, among which PyTorch is one of the most popular solutions. The…
Recent developments in machine learning interatomic potentials (MLIPs) have empowered even non-experts in machine learning to train MLIPs for accelerating materials simulations. However, the current literature lacks clear standards for…
SchNetPack is a versatile neural networks toolbox that addresses both the requirements of method development and application of atomistic machine learning. Version 2.0 comes with an improved data pipeline, modules for equivariant neural…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
Recently, the integration of advanced simulation technologies with artificial intelligence (AI) is revolutionizing science and engineering research. ChronoLlama introduces a novel framework that customizes the open-source LLMs, specifically…
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not experts but wish to use these tools. The spirit of this review is…
The lattice Boltzmann method (LBM) is an efficient simulation technique for computational fluid mechanics and beyond. It is based on a simple stream-and-collide algorithm on Cartesian grids, which is easily compatible with modern machine…