Stars
A scientific reasoning model, dataset, and reward functions for chemis 8000 try.
Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.
cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffDock, MACE, Allegro and NEQUIP, based on equivariant neural n…
AI-augmented R-group exploration in medicinal chemistry
Some useful RDKit functions
Experimental and calculated small molecule hydration free energies
AI-powered ab initio biomolecular dynamics simulation
ai_in_chemistry_workshop
SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.
The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)
Implementation of Alphafold 3 from Google Deepmind in Pytorch
Mindless molecule generator in a Python package.
Chai-1, SOTA model for biomolecular structure prediction
Lo-Hi Splitter for Modern Splits of Molecular Datasets
jharrymoore / openmm-ml
Forked from openmm/openmm-mlHigh level API for using machine learning models in OpenMM simulations