Remove effects of truncated side-products from read count data of a DNA-encoded library.

Foster the development of impactful AI models in drug discovery.

Time-lagged t-SNE of molecular trajectories

Replication of the Principal Odor Map paper by Lee et al (2022). The model is implemented such that it integrates with DeepChem

Predictive Power Score (PPS) in Python

Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.

ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)

Official code for ICML 2022: Mitigating Neural Network Overconfidence with Logit Normalization

Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from la…

A collection of code snippets from the publication Daily Dose of Data Science on Substack: https://www.dailydoseofds.com/

Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature

Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer

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

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

A tool for retrosynthetic planning

A curated collection of resources and research related to the geometry of representations in the brain, deep networks, and beyond

Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)

Machine learning for molecular dynamics

12 weeks, 26 lessons, 52 quizzes, classic Machine Learning for all

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets

Awesome papers related to generative molecular modeling and design.