Official repository for "DiffAssemble: A Unified Graph-Diffusion Model for 2D and 3D Reassembly" accepted at CVPR2024

[NeurIPS 2023] Jigsaw: Learning to Assemble Multiple Fractured Objects

RETFound - A foundation model for retinal image

FAIR Chemistry's library of machine learning methods for chemistry

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Refit espaloma with energies and forces

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

The official implementation of the Molecule Attention Transformer.

Atoms In Molecules Neural Network Potential

A tool for evaluating the predictive performance on activity cliff compounds of machine learning models

Auto3D generates low-energy conformers from SMILES/SDF

Scripts to generate the results from the ANI-2x paper.

OpenMM plugin to define forces with neural networks

Accurate Neural Network Potential on PyTorch

Code for "Positional Diffusion: Ordering Unordered Sets with Diffusion Probabilistic Models"

A deep learning package for many-body potential energy representation and molecular dynamics

A powerful and flexible machine learning platform for drug discovery

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

Code for training PhysNet models

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

tutorial notebooks

📐 Symmetry-corrected RMSD in Python

Simple bash script to launch gridsearch qsub jobs on PBS

Code for "Protein Docking Model Evaluation by Graph Neural Networks"

A Python script for parsing chemical mol and sdf files into a javascript format for use with the concept-formation python library.

Recipes are a standard, well supported set of blueprints for machine learning engineers to rapidly train models using the latest research techniques without significant engineering overhead.Specifi…