Tiger's repositories
3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
Artificial-Intelligence-Deep-Learning-Machine-Learning-Tutorials
A comprehensive list of Deep Learning / Artificial Intelligence and Machine Learning tutorials - rapidly expanding into areas of AI/Deep Learning / Machine Vision / NLP and industry specific areas such as Climate / Energy, Automotives, Retail, Pharma, Medicine, Healthcare, Policy, Ethics and more.
autodocktools-prepare-py3k-forked
Python 3 fork for the preparation scripts contained in AutoDockTools
awesome-drug-discovery-knowledge-graphs
A collection of research papers, datasets and software related to knowledge graphs suitable for drug discovery.
Awesome-pytorch-list
A comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.
bcl
The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The cheminformatics toolkit contains customizable tools for the design, processing, and analysis of small molecules for computer-aided drug discovery.
BioPep
Search, molecular modeling and molecular docking of peptides.
dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
DySAT_pytorch
Pytorch implementation of DySAT: Deep Neural Representation Learning on Dynamic Graphs via Self-Attention Networks
emacs-refactor-fork
language-specific refactoring in Emacs
examples-2
A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.
Graph-Embeddding
Reimplementation of Graph Embedding methods by Pytorch.
graph_nets
PyTorch Implementation and Explanation of Graph Representation Learning papers: DeepWalk, GCN, GraphSAGE, ChebNet & GAT.
GraphINVENT
Graph neural networks for molecular design.
graphSAGE-pytorch
A PyTorch implementation of GraphSAGE. This package contains a PyTorch implementation of GraphSAGE.
lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
oddt-forked
Open Drug Discovery Toolkit
plip
Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme et al. (2021), https://doi.org/10.1093/nar/gkab294
pytorch-image-models
PyTorch image models, scripts, pretrained weights -- ResNet, ResNeXT, EfficientNet, EfficientNetV2, NFNet, Vision Transformer, MixNet, MobileNet-V3/V2, RegNet, DPN, CSPNet, and more
pytorch_geometric_temporal
PyTorch Geometric Temporal: Spatiotemporal Signal Processing with Neural Machine Learning Models (CIKM 2021)
rosetta
The Rosetta Bio-macromolecule modeling package.
rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
SkipGram_with_NegativeSampling_Pytorch
Implementation of Word2Vec: Skip Grams with Negative Sampling method in Pytorch to generate context words from vocabulary given a single input word
tiger-tiger
Config files for my GitHub profile.
transformers
🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.