tsa87

tsa87's Stars

• jbhuang0604/awesome-tips

  3.5k994198

• ShadowWhisperer/Remove-MS-Edge

  Uninstall Microsoft Edge silently, through an executable or batch script.

  Language:Python2.7k1951105

• hzwer/WritingAIPaper

  Writing AI Conference Papers: A Handbook for Beginners

  1.7k5260

• davidtvs/pytorch-lr-finder

  A learning rate range test implementation in PyTorch

  Language:Python9371461121

• biotite-dev/biotite

  A comprehensive library for computational molecular biology

  Language:Python71216197103

• chaitjo/geometric-gnn-dojo

  Geometric GNN Dojo provides unified implementations and experiments to explore the design space of Geometric Graph Neural Networks.

  Language:Jupyter Notebook48110944

• alexhernandezgarcia/gflownet

  Generative Flow Networks - GFlowNet

  Language:Python21575115

• datamol-io/molfeat

  molfeat - the hub for all your molecular featurizers

  Language:Python19395421

• csi-greifflab/Absolut

  Unconstrained lattice antibody-antigen bindings generator

  Language:Jupyter Notebook10262220

• schrojunzhang/KarmaDock

  Language:Python10032513

• Dunni3/FlowMol

  Mixed continous/categorical flow-matching model for de novo molecule generation.

  Language:Python83335

• cch1999/posecheck

  Pose checks for 3D Structure-based Drug Design methods

  Language:Python76169

• MJ10/BioSeq-GFN-AL

  Code for "Biological Sequence Design with GFlowNets", 2022

  Language:Python721816

• SeonghwanSeo/PharmacoNet

  Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

  Language:Python60354

• ComputArtCMCG/PLANET

  Language:Python534811

• atomistic-machine-learning/schnetpack-gschnet

  G-SchNet extension for SchNetPack

  Language:Python524157

• valence-labs/mood-experiments

  Molecular Out-Of-Distribution

  Language:Jupyter Notebook35133

• AlgoMole/MolFM

  Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"

  Language:Python30441

• karanicolaslab/vscreenml

  This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Decoys (D-COID))

  Language:Jupyter Notebook23346

• saleml/continuous-gfn

  Language:Jupyter Notebook23212

• niopeng/dciknn_cuda

  This is the CUDA GPU implementation + Python interface (using PyTorch) of DCI. The paper can be found at https://arxiv.org/abs/1512.00442.

  Language:Cuda12204

• PNNL-CompBio/pf-gnn_pli

  Language:Python12505

• rssrwn/semla-flow

  Efficient 3D molecular generation with flow-matching and Semla

  Language:Python123

• tsa87/semi-jtvae

  Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23' DLG Workshop)

  Language:Jupyter Notebook11103

• arashkhoeini/infonce

  Pytorch Implementation of InfoNCE Contrastive Loss

  Language:Python91

• tsa87/TacoGFN-SBDD

  [TMLR 24'] TacoGFN: Target Conditioned GFlowNet for Structure-based Drug Design (also Spotlighted in NeurIPS GenBio Workshop 2023)

  Language:Python9411

• yunglau/QGFN

  QGFN: Controllable Greediness with Action Values - Code

  Language:Python9000

• SeonghwanSeo/RxnFlow

  Synthesis-oriented generative model to discover diverse drug candidates through a large action space and GFlowNet objective.

  Language:Python7100

• GFNOrg/conf-gfn

  Language:Python6403

• kir-/EquiBind

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

  Language:Python1