atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

free-energy free-energy-calculations interatomic-potentials lammps molecular-dynamics thermodynamic-calculations

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

ai4science atomistic-machine-learning awesome-list best-of-list computational-chemistry computational-materials-science condensed-matter density-functional-theory drug-discovery electronic-structure interatomic-potentials materials-discovery materials-informatics molecular-dynamics quantum-chemistry scientific-computing scientific-machine-learning surrogate-models

force-fields interatomic-potentials machine-learning materials-science molecular-dynamics

computational-physics interatomic-potentials materials-informatics materials-science physics

computational-chemistry force-fields interatomic-potentials jax machine-learning materials-science molecular-dynamics quantum-chemistry

artificial-intelligence chemistry force-fields graph-neural-networks interatomic-potentials machine-learning materials-science neural-networks physics python

ai-for-science catalyst-design computational-chemistry deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

ai-for-science catalyst-design computational-chemistry computational-physics deep-learning drug-discovery e3nn equivariant-graph-neural-network equivariant-neural-networks force-fields geometric-deep-learning graph-neural-networks interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

benchmark-framework interatomic-potentials machine-learning materials molecules quantum-chemistry

atomistic-simulations high-throughput interatomic-potentials machine-learning materials molecular-dynamics