Estimating Nucleophilicity and Electrophilicity With Atom-Based Machine Learning Predictions of Methyl Affinities

My (small) research project in solubility of drug-like molecules

Semiempirical Extended Tight-Binding Program Package

Smash molecule and obtain significant fragments

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

ICMC 2020 "Neural Granular Sound Synthesis"

Machine learning predictions of bond dissociation energy

Text mining of chemical reactions

A simple & elegant experiment tracking framework that integrates persistence logic & best practices directly into Python

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

Graph neural network for predicting NMR chemical shifts

A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

A playbook for systematically maximizing the performance of deep learning models.

An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The project website:

Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)

Predicting Organic Reactivity with LocalTransform

A tool for retrosynthetic planning

Inferno® is a distributed operating system. Inferno represents services and resources in a file-like name hierarchy, including devices, network and protocol interfaces, dynamic data sources, and se…

A simple, modern and secure encryption tool (and Go library) with small explicit keys, no config options, and UNIX-style composability.

molSimplify code

Conversion tool for molecular simulations

Python module that makes working with XML feel like you are working with JSON

Pure HTML5 / JavaScript molecular editor / viewer