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Tejas Gautam's Projects

chemixnet icon chemixnet

Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations

chemprop icon chemprop

Message Passing Neural Networks for Molecule Property Prediction

cigin icon cigin

AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

d2 icon d2

Speed virtual screening by 50X

deepchem icon deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deeppurpose icon deeppurpose

A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)

deepscreen icon deepscreen

DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images

dgl icon dgl

Python package built to ease deep learning on graph, on top of existing DL frameworks.

dgl-lifesci icon dgl-lifesci

Python package for graph neural networks in chemistry and biology

dimenet-dgl icon dimenet-dgl

A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).

entropica_qaoa icon entropica_qaoa

WARNING - This package is no longer supported. EntropicaQAOA is a modular package for the quantum approximate optimisation algorithm (QAOA) built on top of Rigetti’s Forest SDK.

equibind icon equibind

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

face_recognition icon face_recognition

The world's simplest facial recognition api for Python and the command line

fake-news-detection icon fake-news-detection

Using TF-IDF vectorizer and PassiveAggressive Classifier for predicting Fake News(Accuracy:92.74%)

freesolv icon freesolv

Experimental and calculated small molecule hydration free energies

graph4nlp icon graph4nlp

Graph4nlp is the library for the easy use of Graph Neural Networks for NLP. Welcome to visit our DLG4NLP website (https://dlg4nlp.github.io/index.html) for various learning resources!

jupyter_dock icon jupyter_dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

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