Open-source protein-based pharmacophore modeling software

The AI Scientist: Towards Fully Automated Open-Ended Scientific Discovery 🧑‍🔬

AIDE: the state-of-the-art machine learning engineer agent, generating machine learning solution code from natural language descriptions.

Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure

QGFN: Controllable Greediness with Action Values - Code

A comprehensive library for computational molecular biology

A learning rate range test implementation in PyTorch

Pytorch Implementation of InfoNCE Contrastive Loss

Synthesis-oriented GFlowNets on large action space (ICLR 2025)

molfeat - the hub for all your molecular featurizers

Writing AI Conference Papers: A Handbook for Beginners

Generative Flow Networks - GFlowNet

Efficient 3D molecular generation with flow-matching and Semla

[TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design (also Spotlighted in NeurIPS GenBio Workshop 2023)

Mixed continous/categorical flow-matching model for de novo molecule generation.

Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"

Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

This is the CUDA GPU implementation + Python interface (using PyTorch) of DCI. The paper can be found at https://arxiv.org/abs/1512.00442.

G-SchNet extension for SchNetPack

Unconstrained lattice antibody-antigen bindings generator

Pose checks for 3D Structure-based Drug Design methods

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

Molecular Out-Of-Distribution

Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23' DLG Workshop)

Uninstall Microsoft Edge silently, through an executable or batch script.