Code for descriptor collection and modeling enclosed within the paper: Rapid Prediction of Conformationally-Dependent DFT-Level Descriptors using Graph Neural Networks for Carboxylic Acids and Alky…

Reinforcement learning prioritizes general applicability in reaction optimization

Read chromatography and mass spectrometry binary files.

A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.

published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

🔬 Research Framework for Single and Multi-Players 🎰 Multi-Arms Bandits (MAB) Algorithms, implementing all the state-of-the-art algorithms for single-player (UCB, KL-UCB, Thompson...) and multi-play…

Extension for Scikit-learn is a seamless way to speed up your Scikit-learn application

Python implementations of contextual bandits algorithms

TF-Agents: A reliable, scalable and easy to use TensorFlow library for Contextual Bandits and Reinforcement Learning.

🎈 Simple reactive notebooks for Julia

ChemDataExtractor Version 2.0

Automatically extract chemical information from scientific documents

The Julia Programming Language

Code for my book on Multi-Armed Bandit Algorithms

Message Passing Neural Networks for Molecule Property Prediction

A curated list of Python packages related to chemistry

C++ Programming Tutorial in Chemistry

A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.

🤖 Keep your forks up-to-date via automated PRs

Qiskit is an open-source SDK for working with quantum computers at the level of circuits, algorithms, and application modules.

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

Open-Source code for Project Eva: A Targeted Testing Protocol for Greece

Code to Reproduce Analysis of "Deploying an Artificial Intelligence System for COVID-19 Testing at the Greek Border."

A feeble attempt at molecular recognition (in the literal sense)

📚 Papers & tech blogs by companies sharing their work on data science & machine learning in production.

Molecular MHFP fingerprints for cheminformatics applications

This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discovery (STONED) Algorithm for Molecules using SELFIES

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

Explainer for black box models that predict molecule properties