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3D-Generative-SBDD Public
Forked from luost26/3D-Generative-SBDD💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
Python MIT License UpdatedFeb 16, 2022 -
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MolEvol Public
Forked from binghong-ml/MolEvolSource code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
Python BSD 2-Clause "Simplified" License UpdatedMay 29, 2021 -
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multiobj-rationale Public
Forked from binghong-ml/multiobj-rationaleMulti-Objective Molecule Generation using Interpretable Substructures (ICML 2020)
Python MIT License UpdatedAug 6, 2020 -
MATHLA Public
Forked from NCTool/MATHLAA robust framework for HLA-peptide binding pre-diction integrating bidirectional LSTM and multiple head attention mechanism.
Python UpdatedMay 22, 2020 -
GENTRL Public
Forked from insilicomedicine/GENTRLGenerative Tensorial Reinforcement Learning (GENTRL) model
Python UpdatedSep 2, 2019 -
ASE_ANI Public
Forked from isayev/ASE_ANIANI-1 neural net potential with python interface (ASE)
Python MIT License UpdatedAug 29, 2019 -
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gnina Public
Forked from gnina/gninaA deep learning framework for molecular docking
C++ Apache License 2.0 UpdatedAug 22, 2019 -
ESP_DNN Public
Forked from AstexUK/ESP_DNNA Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
Python Apache License 2.0 UpdatedAug 7, 2019 -
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google-research Public
Forked from google-research/google-researchGoogle AI Research
Python Apache License 2.0 UpdatedJun 18, 2019 -
ligdream Public
Forked from playmolecule/ligdreamNovel molecules from a reference shape!
Jupyter Notebook GNU Affero General Public License v3.0 UpdatedMay 29, 2019 -
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guacamol Public
Forked from BenevolentAI/guacamolBenchmarks for generative chemistry
Python MIT License UpdatedMay 18, 2019 -
Implementation of JTVAE using Python 3.6.7, PyTorch 1.0 & Rdkit 2018.09
Python UpdatedFeb 20, 2019 -
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molecule_generator Public
Forked from kevinid/molecule_generatorCode for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)
Jupyter Notebook Apache License 2.0 UpdatedDec 7, 2018 -
moses Public
Forked from molecularsets/mosesMolecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Python UpdatedDec 3, 2018 -
ReLeaSE Public
Forked from isayev/ReLeaSEDeep Reinforcement Learning for de-novo Drug Design
Jupyter Notebook MIT License UpdatedSep 28, 2018 -
LSTM_Chem Public
Forked from topazape/LSTM_ChemImplementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Python The Unlicense UpdatedSep 20, 2018 -
OpenChem Public
Forked from Mariewelt/OpenChemOpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Python MIT License UpdatedSep 8, 2018 -
autokeras Public
Forked from keras-team/autokerasaccessible AutoML for deep learning.
Python Other UpdatedSep 7, 2018 -
magnet Public
Forked from MagNet-DL/magnetDeep Learning Projects that Build Themselves
Jupyter Notebook MIT License UpdatedSep 4, 2018 -
ANARCI-PYT3 Public
A modified version of ANARCI (http://opig.stats.ox.ac.uk/webapps/sabdab-sabpred/ANARCI.php) compatible to Python3
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LSTM_peptides Public
Forked from alexarnimueller/LSTM_peptidesLong short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.
Python Other UpdatedAug 26, 2018 -
decagon Public
Forked from mims-harvard/decagonGraph convolutional neural network for multirelational link prediction
Jupyter Notebook MIT License UpdatedAug 23, 2018 -
evolute Public
Forked from csxeba/evoluteEvolutionary algorithm toolbox
Python MIT License UpdatedAug 23, 2018
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