Molecular visualization for MDAnalysis with MolecularNodes in Blender

TextGrad: Automatic ''Differentiation'' via Text -- using large language models to backpropagate textual gradients.

Software for macromolecular model-building

A module for working with NMR data in Python

Learning the language of protein-protein interactions

EvoFlow-RNA

An implementation of the encoder-decoder transformer for SMILES-to-SMILES translation tasks with inference accelerated by speculative decoding

Reaction data exploration: a map of reagents with regions of similar reagent purpose.

Official implementation of All Atom Diffusion Transformers

Official implementation of "Chemical knowledge-informed framework for privacy-aware retrosynthesis learning".

Let LLM run your MDs.

Project that collects all possible used IUPAC names in literature into a CCZero database.

PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

Proteina is a new large-scale flow-based protein backbone generator that utilizes hierarchical fold class labels for conditioning and relies on a tailored scalable transformer architecture.

Utils for synthesis planning

Toolkit for synthesis planning

Mordred port in cpp

Benchmark DeePMD-kit v3

A high-throughput, three-stage computational framework to identify additional potent targets for aptamers

Evolutionary Algorithm with Diffusion Models for Protein Design

[ICLR 2025] Hotspot-Driven Peptide Design via Multi-Fragment Autoregressive Extension

A modular framework for neural networks with Euclidean symmetry