Evaluating the transferability of machine-learned force fields for material property modeling

Two-dimensional Stiefel-Whitney insulators in liganded Xenes

(2022) Mingxiang Pan et al.   npj Computational Materials

Graph neural networks accelerated molecular dynamics

(2022) Zijie Li et al.   JOURNAL OF CHEMICAL PHYSICS

GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling

(2022) Hung N. Do et al.   Journal of Chemical Theory and Computation

E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

(2022) Simon Batzner et al.   Nature Communications

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Deep Learning Method to Accelerate Discovery of Hybrid Polymer-Graphene Composites

(2021) Farzaneh Shayeganfar et al.   Scientific Reports

Deep Learning of Binary Solution Phase Behavior of Polystyrene

(2021) Jeffrey G. Ethier et al.   ACS Macro Letters

The GenTree Dendroecological Collection, tree-ring and wood density data from seven tree species across Europe

(2020) Elisabet Martínez-Sancho et al.   Scientific Data

A Deep Learning Solvent-Selection Paradigm Powered by a Massive Solvent/Nonsolvent Database for Polymers

(2020) Anand Chandrasekaran et al.   MACROMOLECULES

Practicing deep learning in materials science: An evaluation for predicting the formation energies

(2020) Liyuan Huang et al.   JOURNAL OF APPLIED PHYSICS

The state of the art of deep learning models in medical science and their challenges

(2020) Chandradeep Bhatt et al.   MULTIMEDIA SYSTEMS

A fully automated approach to calculate the melting temperature of elemental crystals

(2020) Li-Fang Zhu et al.   COMPUTATIONAL MATERIALS SCIENCE

Deep materials informatics: Applications of deep learning in materials science

(2019) Ankit Agrawal et al.   MRS Communications

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS