XuhanLiu

XuhanLiu's Stars

• ComputArtCMCG/PLANET

  Language:Python4411

• gcorso/DiffDock

  Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

  Language:Python972237

• intbio/MolModEdu

  Educational Notes on Molecular Modeling

  Language:Jupyter Notebook87

• CDDLeiden/DrugEx

  De Novo Drug Design with RNNs and Transformers

  Language:Jupyter Notebook10213

• yabmtm/Free-Energy-Perturbation-FEP

  Scripts for running alchemical, free-energy perturbation simulations using Gromacs

  Language:Shell131

• DeepGraphLearning/torchdrug

  A powerful and flexible machine learning platform for drug discovery

  Language:Python1.4k197

• HannesStark/EquiBind

  EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

  Language:Python463110

• MengwuXiao/GetBox-PyMOL-Plugin

  A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.

  Language:Python7918

• Shmuma/rl

  RL experiments

  Language:Jupyter Notebook6934

• junxiaosong/AlphaZero_Gomoku

  An implementation of the AlphaZero algorithm for Gomoku (also called Gobang or Five in a Row)

  Language:Python3.2k960

• luancarvalhomartins/PyAutoFEP

  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

  Language:Python14974

• pengxingang/Pocket2Mol

  Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

  Language:Python23865

• ant-design/ant-design-pro

  👨🏻‍💻👩🏻‍💻 Use Ant Design like a Pro!

  Language:TypeScript36k8.1k

• XuhanLiu/DrugEx

  Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

  Language:Python18765

• d3/d3

  Bring data to life with SVG, Canvas and HTML. :bar_chart::chart_with_upwards_trend::tada:

  Language:Shell108k22.9k

• graphdeeplearning/graphtransformer

  Graph Transformer Architecture. Source code for "A Generalization of Transformer Networks to Graphs", DLG-AAAI'21.

  Language:Python831130

• dakoner/keras-molecules

  Autoencoder network for learning a continuous representation of molecular structures.

  Language:Python2914

• cosylabiiit/chemopy

  Clone of ChemoPy package with depracation errors fixed.

  Language:Python93

• Superzchen/iLearnPlus

  iLearnPlus is the first machine-learning platform with both graphical- and web-based user interface that enables the construction of automated machine-learning pipelines for computational analysis and predictions using nucleic acid and protein sequences.

  Language:Python8832

• Rick-McCoy/Reformer-pytorch

  Implements Reformer: The Efficient Transformer in pytorch.

  Language:Python828

• cerebroai/reformers

  Efficient Transformers for research, PyTorch and Tensorflow using Locality Sensitive Hashing

  Language:Python9217

• kimiyoung/transformer-xl

  Language:Python3.6k759

• lucidrains/reformer-pytorch

  Reformer, the efficient Transformer, in Pytorch

  Language:Python2.1k256

• cyk1337/Transformer-in-PyTorch

  Transformer/Transformer-XL/R-Transformer examples and explanations

  Language:Python267

• BenevolentAI/guacamol

  Benchmarks for generative chemistry

  Language:Python38883

• BenevolentAI/guacamol_baselines

  Baselines models for GuacaMol benchmarks

  Language:Python12833

• affjljoo3581/GPT2

  PyTorch Implementation of OpenAI GPT-2

  Language:Python26051

• huggingface/transformers

  🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

  Language:Python128k25.5k

• graykode/gpt-2-Pytorch

  Simple Text-Generator with OpenAI gpt-2 Pytorch Implementation

  Language:Python948224

• XuhanLiu/Transformer

  Attention is all you need

  Language:Python2