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3dfasterrcnn_lungnoduledetector

abseil-cpp

Abseil Common Libraries (C++)

abseil-py

Abseil Common Libraries (Python)

aimnet

Atoms In Molecules Neural Network Potential

aimnet2

aimnetnse

AIMNet-NSE model

airs

Artificial Intelligence Research for Science (AIRS)

ani-model-zoo

auto3d_pkg

Auto3D generates low-energy conformers from SMILES/SDF

autodock-gpu

AutoDock for GPUs and other accelerators

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

awesome_ai_aided_drug_design_papers

https://chenxingqiang.github.io/Awesome_AI_Aided_Drug_Design_Papers/

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

bluematter

This is BlueMatter, the molecular dynamics application which was used to exercise the BlueGene/L and BlueGene/P range of supercomputers. This code is written to the hardware interfaces on BlueGene/L and BlueGene/P, rather than to MPI; so it would require some rework to be usable on current supercomputers. Code not written by IBMers has been removed

carbon-capture-fingerprint-generation

The code allows for the generation of a molecular representation for amines used in carbon capture, generation from molecular fragment combinations and analysis of the chemical space.

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemicalx

A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chinese-llama-alpaca

中文LLaMA&Alpaca大语言模型+本地CPU/GPU训练部署 (Chinese LLaMA & Alpaca LLMs)

cigin

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

cmpnn

communitydetection

Implements of community detection algorithms

controlled-peptide-generation

source code for https://arxiv.org/abs/2005.11248 "Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics"

deep-molecular-optimization

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

deepchem

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

deepdta_ori

deepdtaf

a deep learning architecture for protein-ligand binding affinity prediction

deepei

Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks

deepmd-kit

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

deltavinaxgb

This is a machine-learning based protein-ligand scoring function.