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A collection of Nerual Network Models for chemistry
Message Passing Neural Networks for Molecule Property Prediction
A deep learning package for many-body potential energy representation and molecular dynamics
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
A curated list of Cheminformatics libraries and software.
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Combining Psi4 and Numpy for education and development.
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).