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aerinko082's Projects

admetlab icon admetlab

A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.

aerinko082.github.io icon aerinko082.github.io

✨ Build a beautiful and simple website in literally minutes. Demo at https://beautifuljekyll.com

askcos icon askcos

Software package for computer aided synthesis planning

askcos-core icon askcos-core

Python package for the ASKCOS platform for prediction of chemical reactivity

askcos-deploy icon askcos-deploy

Deployment scripts and utilities for the ASKCOS web application

askcos-site icon askcos-site

Web application for the ASKCOS platform for prediction of chemical reactivity

chemprop icon chemprop

Message Passing Neural Networks for Molecule Property Prediction

deep-learning-v2-pytorch icon deep-learning-v2-pytorch

Projects and exercises for the latest Deep Learning ND program https://www.udacity.com/course/deep-learning-nanodegree--nd101

deepchem icon deepchem

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

fastfold icon fastfold

Optimizing Protein Structure Prediction Model Training and Inference on GPU Clusters

hots icon hots

HoTS: Sequence-based prediction of binding regions and drug-target interactions.

reinvent icon reinvent

Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning

teachopencadd icon teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

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