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

active-colloids active-particles autophoretic-suspensions colloids crystallization cython force-fields hydrodynamic-interactions phase-separation phoretic-interactions pystokes python stokes-flow stokesian-hydrodynamics traction

Mathematics (37%)

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

amber coarse-grained-molecular-dynamics force-fields lammps lammps-data lammps-script-creator lammps-tool molecular-dynamics molecule-builder molecule-editor open-science opls

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

atomistic-simulations charge-distribution charge-transport computational-materials-science force-fields graph-neural-networks machine-learning

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

computational-chemistry denoising-autoencoders drug-discovery e3nn equivariant-graph-neural-network force-fields geometric-deep-learning graph-neural-networks molecular-dynamics self-supervised-learning