Pinned Repositories
chemkit
A C++ library for molecular modelling, cheminformatics and molecular visualization.
mc-dc
Demonstration code for Marching Cubes and Dual Contouring
Molecular-Image-Recognition
Machine Learning Algorithm for Converting User-Drawn 2D Molecule Images into Graph Structures
MoleculeLevelSetSurface
molmod
MolMod is a collection of molecular modelling tools for python.
MolR
Chemical-Reaction-Aware Molecule Representation Learning
nevae
Code and data for "NeVAE: A Deep Generative Model for Molecular Graphs", AAAI 2019
OpenGLWithQt-Best-Tutorial
A Qt and OpenGL tutorial showing how to use OpenGL within Qt Widgets applications (including input handling and render-on-demand)
parallel-levelSet
parallel levelSet code using narrow band methods. GPU acceleration is also included
pytorch-tutorial
PyTorch Tutorial for Deep Learning Researchers
tiger-tiger's Repositories
tiger-tiger/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.
tiger-tiger/AutoDock-Vina
AutoDock Vina
tiger-tiger/autodocktools-prepare-py3k-forked
Python 3 fork for the preparation scripts contained in AutoDockTools
tiger-tiger/Awesome-pytorch-list
A comprehensive list of pytorch related content on github,such as different models,implementations,helper libraries,tutorials etc.
tiger-tiger/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.
tiger-tiger/bio-diffusion
A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization (Nature CommsChem)
tiger-tiger/BioPep
Search, molecular modeling and molecular docking of peptides.
tiger-tiger/chroma
A generative model for programmable protein design
tiger-tiger/dgl
Python package built to ease deep learning on graph, on top of existing DL frameworks.
tiger-tiger/DiffPepBuilder
Official repository for Target-Specific De Novo Peptide Binder Design with DiffPepBuilder
tiger-tiger/DySAT_pytorch
Pytorch implementation of DySAT: Deep Neural Representation Learning on Dynamic Graphs via Self-Attention Networks
tiger-tiger/emacs-refactor-fork
language-specific refactoring in Emacs
tiger-tiger/examples-2
A set of examples around pytorch in Vision, Text, Reinforcement Learning, etc.
tiger-tiger/GeoMol
tiger-tiger/Graph-Embeddding
Reimplementation of Graph Embedding methods by Pytorch.
tiger-tiger/graph_nets
PyTorch Implementation and Explanation of Graph Representation Learning papers: DeepWalk, GCN, GraphSAGE, ChebNet & GAT.
tiger-tiger/graphSAGE-pytorch
A PyTorch implementation of GraphSAGE. This package contains a PyTorch implementation of GraphSAGE.
tiger-tiger/keras-io
Keras documentation, hosted live at keras.io
tiger-tiger/lightdock
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
tiger-tiger/MMTK
The Molecular Modelling Toolkit
tiger-tiger/oddt-forked
Open Drug Discovery Toolkit
tiger-tiger/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
tiger-tiger/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
tiger-tiger/pytorch_geometric_temporal
PyTorch Geometric Temporal: Spatiotemporal Signal Processing with Neural Machine Learning Models (CIKM 2021)
tiger-tiger/rosetta
The Rosetta Bio-macromolecule modeling package.
tiger-tiger/se3_diffusion
Implementation for SE(3) diffusion model with application to protein backbone generation
tiger-tiger/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/tiger-tiger
Config files for my GitHub profile.
tiger-tiger/transformers
🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.
tiger-tiger/tutorials
PyTorch tutorials.