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ai-toolbox

A C++ framework for MDPs and POMDPs with Python bindings

alignn

Atomistic Line Graph Neural Network

alphafold

Open source code for AlphaFold.

alphafold2

To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details of the architecture get released

amptorch

AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch

botorch

Bayesian optimization in PyTorch

browndye

Brownian Dynamics of Biological Molecules

cgcnn_test

cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

colvars

Collective variables module for molecular simulation and analysis programs

covid19-immune-model

QSP model of immune response to COVID19

cpa

The Compositional Perturbation Autoencoder (CPA) is a deep generative framework to learn effects of perturbations at the single-cell level. CPA performs OOD predictions of unseen combinations of drugs, learns interpretable embeddings, estimates dose-response curves, and provides uncertainty estimates.

cs598-jp-fewshot-ddi

Wenda Qiu's course porject for CS 598 JP: Fewshot Drug-drug interaction prediction

cubicgan_modified

Modified from MilesZhao/CubicGAN

cvxpylayers

Differentiable convex optimization layers

data-general-text-code-web

Material relating to data-general-text-code-web

deep-learning-for-image-processing

deep learning for image processing including classification and object-detection etc.

deep_promoter

The code for paper "Synthetic Promoter Design in Escherichia coli based on Deep Genera-tive Network"

deepdrug3d

A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.

deeplytough

deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

deeptime

Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation

dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

enzyme_project

esoinn-dp

Ab initio MD package with enhanced self organized increment high dimensional neural network

examples

TensorFlow examples

examples-1

A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.

fast

gan

Tooling for GANs in TensorFlow

gemnet_pytorch

GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)