Message Passing Neural Networks for Molecule Property Prediction

Language models for drug discovery using torchrl

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

[ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations

Official code repository for EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation

Protein 3D structure prediction pipeline

Structural Quality Assessment for Biomolecular Structure Prediction Models

The #100DaysOfMLCode is a challenge that encourages beginners to code and study machine learning for at least an hour, every day for 100 days.

TheBoringNotch: Not so boring notch That Rocks 🎸🎶

Bioconductor teaching and education committee

Practical Cheminformatics Tutorials

A computational drug discovery project, in which bioinformatic and machine learning tools are used to identify possible molecular targets and drug chemical features to treat prostate cancer

ML algorithms implemented and derived from first-principles in Jupyter Notebooks and NumPy

Continuous Thought Machines, because thought takes time and reasoning is a process.

Evolutionary Scale Modeling (esm): Pretrained language models for proteins

Master programming by recreating your favorite technologies from scratch.

Implementations of different GNNs from scratch for chemists