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(differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Python package for graph neural networks in chemistry and biology
A curated list of Cheminformatics libraries and software.
A tool for retrosynthetic planning
Fast Differentiable Sorting and Ranking
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Deep Reinforcement Learning for de-novo Drug Design
A differentiable physics engine for robotics