chao1224 / Geom3D Star 106 Code Issues Pull requests Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023 material chemistry geometry biology proteins physics drugs group symmetry molecules 3d crystals invariance equivariance 3d-structures ai4science Updated Jun 5, 2024 Python
patonlab / CASCADE Star 53 Code Issues Pull requests CAlculation of NMR Chemical Shifts using Deep LEarning deep-neural-networks calculate-chemical-shifts nmr-chemical-shifts 3d-structures Updated Mar 27, 2023 JavaScript