Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
- drug-discovery
- quantum-chemistry
- deep-learning
- biology
Repository Index
47,133 repositories indexed
1–14 of 14 · Most stars
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Benchmarks for generative chemistry
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Simple webapp for generating small ligand conformers
- computational-biology
- computational-chemistry
- conformer-generation
- rdkit
Accelerated similarity searching of small molecules (bioconductor package)