michalkoziarski

REINVENT4

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

awesome-pretrain-on-molecules

[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models

SyntheMol

Combinatorial antibiotic generation

molfeat

molfeat - the hub for all your molecular featurizers

matsciml

Open MatSci ML Toolkit is a framework for prototyping and scaling out deep learning models for materials discovery supporting widely used materials science datasets, and built on top of PyTorch Lightning, the Deep Graph Library, and PyTorch Geometric.

dmol-book

Deep learning for molecules and materials book

GENTRL

Generative Tensorial Reinforcement Learning (GENTRL) model

graphium

Graphium: Scaling molecular GNNs to infinity.

torchdrug

A powerful and flexible machine learning platform for drug discovery

pygod

A Python Library for Graph Outlier Detection (Anomaly Detection)

Awesome-GFlowNets

A curated list of resources about generative flow networks (GFlowNets).

gflownet

GFlowNet library specialized for graph & molecular data

gflownet

Generative Flow Networks - GFlowNet

spice-dataset

A collection of QM data for training potential functions

activelearning

gflownet

Generative Flow Networks

torchgfn

GFlowNet library

nifty

Code for paper https://arxiv.org/abs/2102.13186

GraphGPS

Recipe for a General, Powerful, Scalable Graph Transformer

geom

GEOM: Energy-annotated molecular conformations

GeometricTransformerMolecule

Transformer for End to End Molecule Property Prediction

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

pytorch_geometric

Graph Neural Network Library for PyTorch

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

cosmos

This is the official implementation for COSMOS: a method to learn Pareto fronts that scales to large datasets and deep models.

mtheme

A modern LaTeX Beamer theme

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Tools-to-Design-or-Visualize-Architecture-of-Neural-Network

Tools to Design or Visualize Architecture of Neural Network

MultiObjectiveOptimization

Source code for Neural Information Processing Systems (NeurIPS) 2018 paper "Multi-Task Learning as Multi-Objective Optimization"

DeepMicro

Deep representation learning for disease prediction based on microbiome data