tbwxmu's Stars
ccsb-scripps/AutoDock-Vina
AutoDock Vina
RedesignScience/AlphaSpace2
Protein surface topographical mapping tool
gncs/molgym
Reinforcement Learning for Molecular Design Guided by Quantum Mechanics
chemosim-lab/ProLIF
Interaction Fingerprints for protein-ligand complexes and more
semacu/protein-degradation
deltadbu/6kids_learning_scratch
atomistic-machine-learning/G-SchNet
G-SchNet - a generative model for 3d molecular structures
MinkaiXu/GeoDiff
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
pointW/equi_rl
This repository contains the code of the paper SO(2)-Equivariant Reinforcement Learning (ICLR 2022) and On-Robot Learning With Equivariant Models (CoRL 2022).
PNNL-CompBio/3D_Scaffold
atomistic-machine-learning/cG-SchNet
cG-SchNet - a conditional generative neural network for 3d molecular structures
montrealrobotics/DeepRLInTheWorld
From search engines, to science, to robotics, this reposity is meant to showcase the use of reinforcement learning in the world..
olsson-group/RL-GraphINVENT
RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine-tuned using reinforcement learning to probabilistically generate new molecules with desired property profiles.
atomistic-machine-learning/schnetpack
SchNetPack - Deep Neural Networks for Atomistic Systems
KeenThera/SECSE
Systemic Evolutionary Chemical Space Exploration for Drug Discovery
santhoshgits/MAPP-3D
rifdock/rifdock
Rifdock Library for Conformational Search
NVIDIA/DeepLearningExamples
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
FabianFuchsML/se3-transformer-public
code for the SE3 Transformers paper: https://arxiv.org/abs/2006.10503
octavian-ganea/equidock_public
EquiDock: geometric deep learning for fast rigid 3D protein-protein docking
HannesStark/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
drorlab/gvp-pytorch
Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure
pyg-team/pytorch_geometric
Graph Neural Network Library for PyTorch
luost26/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
adw62/Ligand-Optimiser
Python optimisation of atomistic ligand charges to maximize receptor binding affinity
magarveylab/lemons
LEMONS: Library for the Enumeration of MOdular Natural Structures
google-deepmind/deepmind-research
This repository contains implementations and illustrative code to accompany DeepMind publications
joydeepmedhi/Anchor-Boxes-with-KMeans
How to initialize Anchors in Faster RCNN for custom dataset?
BBuf/cv_tools
ultralytics/yolov5
YOLOv5 🚀 in PyTorch > ONNX > CoreML > TFLite