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2021_qryptoquhackers

Team QryptoQuHackers (iQuHACK 2021)

amd_property_models

Property prediction models for the DARPA AMD Project at MIT

awesome-chemical-engineering-education

A curated list of online chemical engineering education resources

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-self-driving-labs

A curated list of self-driving laboratories that combine hardware automation and artificial intelligence to accelerate scientific discovery.

awesome-small-molecule-ml

A curated list of resources for machine learning for small-molecule drug discovery

bingan-jap2019

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chemprop-demo

Demo of Chemprop for the nanoHUB Hands-on Data Science and Machine Learning Training Series

coronavirus_data

flip

A collection of tasks to probe the effectiveness of protein sequence representations in modeling aspects of protein design

kevingreenman.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

molssi_best_practices_workshop

plotmol

Interactive plotting of data annotated with molecule structures.

rdkit

The official sources for the RDKit library

repro_mit

This repo is for teaching a workshop on computationally reproducible research at MIT.

uncertainty_guided_optimization

Official repository for the paper "Improving black-box optimization in VAE latent space using decoder uncertainty" (Pascal Notin, José Miguel Hernández-Lobato, Yarin Gal)

vasp-postprocess

Calculate structural and electronic data using the output files from VASP