joergkurtwegner

mit-deep-learning

Tutorials, assignments, and competitions for MIT Deep Learning related courses.

pymoo

NSGA2, NSGA3, R-NSGA3, MOEAD, Genetic Algorithms (GA), Differential Evolution (DE), CMAES, PSO

chemprop

Message Passing Neural Networks for Molecule Property Prediction

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

notes

Learn about Machine Learning and Artificial Intelligence

dlpack

common in-memory tensor structure

practical_cheminformatics_tutorials

Practical Cheminformatics Tutorials

gnina

A deep learning framework for molecular docking

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

oddt

Open Drug Discovery Toolkit

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

DeepDock

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

rxnfp

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

rexgen_direct

Template-free prediction of organic reaction outcomes

OpenSourceMolecularModeling.github.io

Catalog of Open Source Molecular Modeling Projects

pymop

Single- as well as Multi-Objective Optimization Test Problems: ZDT, DTLZ, CDTLZ, CTP, BNH, OSY, ...

rxnpredict

Predicting reaction performance using machine learning

MELLODDY-TUNER

SparseChem

Fast and accurate machine learning models for biochemical applications.

tatom

Quantitative Text Analysis for the digitale Geisteswissenschaften

Reaction_condition_recommendation

Code for training machine learning model for reaction condition prediction

chython

Library for processing molecules and reactions in python way

voxnet-pytorch

Pytorch version of voxnet: https://github.com/dimatura/voxnet

electro

Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).

datawarrior

Data Warrior from http://openmolecules.org/datawarrior/

PlattScaling

Python Package for Platt scaling based on the algorithm according to Lin, Lin and Weng

cellpainting

Tools for Processing Results from CellPainting Assay

gnina-image

A Docker image that contains gnina and its dependencies.

gnina

A deep learning framework for molecular docking