force-fields 37 molecular-dynamics 19 machine-learning 14 interatomic-potentials 9 materials-science 7 computational-chemistry 7 graph-neural-networks 6 molecular-mechanics 6 pytorch 5 drug-discovery 5 deep-learning 5 chemistry 5 atomistic-simulations 4 molecular-modeling 4 amber 4 e3nn 3 quantum-chemistry 3 equivariant-graph-neural-network 3 geometric-deep-learning 3 parameterization 2 openmm 2 biomolecular-simulation 2 ai4science 2 transformer 2 equivariant-networks 2 tensor-networks 2 molecule-builder 2 equivariant-neural-networks 2 ai-for-science 2 catalyst-design 2 coarse-grained-molecular-dynamics 2 matrix-functions 1 non-local 1 dataset 1 standards 1 parameterizing-molecules 1 mmschema 1 mmelemental 1 polarization 1 dispersion-model 1 schrodinger 1 quantum 1 optimal-parameters 1 force-field-optimization 1 opls 1 open-science 1 molecule-editor 1 lammps-tool 1 lammps-script-creator 1 lammps-data 1 lammps 1 self-supervised-learning 1 tgui 1 atomistic 1 sfml 1 physics-simulation 1 physics-engine 1 cpp 1 collisions 1 perl 1 partial-charges 1 molecular-graph 1 atom-typing 1 meta-learning 1 optimization 1 lipids 1 coarse-graining 1 polymers 1 quantum-mechanics 1 qm-mm 1 ambermd 1 modified-residues 1 molecular-dynamics-simulation 1 rna 1 espresso 1 pm7 1 molecules 1 dft 1 conformer-scoring 1 charge-distribution 1 materials-modelling 1 kim 1 materials-informatics 1 foundation-models 1 gpu-computing 1 vae 1 proteinconformations 1 ppi 1 neural-network-potentials 1 lstm-neural-networks 1 llm 1 gromacs 1 gnns 1 gan 1 flow 1 enzymes 1 active-learning 1 jax 1 smirnoff-force-field 1 open-force-field-consortium 1