A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.
☆14May 12, 2017Updated 8 years ago
Alternatives and similar repositories for mlchempapers
Users that are interested in mlchempapers are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 4 years ago
- VoxelNet Implementation for Usage on Win and Linux Systems☆10Jul 9, 2019Updated 6 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Udacity Deep Learning☆11Mar 11, 2016Updated 10 years ago
- Code for the DiscoTope-3.0 paper and model☆14Mar 19, 2026Updated 3 weeks ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 2 years ago
- (backup fork since google code is going down)☆12Mar 12, 2015Updated 11 years ago
- Text manipulation toolkit☆20Nov 19, 2017Updated 8 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆16Aug 11, 2017Updated 8 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆13Nov 15, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Bunch of helper files for the Slurm resource manager☆15May 26, 2025Updated 10 months ago
- Code for RL-DIF☆16Jun 24, 2025Updated 9 months ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Feb 11, 2026Updated 2 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 7 years ago
- 🔍 Code Search Tools & Experiments☆12Mar 1, 2026Updated last month
- ☆16Oct 28, 2019Updated 6 years ago
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- A Model Context Protocol (MCP) server that provides access to the Protein Data Bank (PDB) - the worldwide repository of information about…☆24Dec 21, 2025Updated 3 months ago
- Vibe coding in emacs with amp☆20Jun 15, 2025Updated 10 months ago
- Machine learning tools for Chemistry☆10Jan 5, 2018Updated 8 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- 3D molecular structure generation for MD simulation☆10Apr 29, 2020Updated 5 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆53Feb 26, 2017Updated 9 years ago
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆12Jan 26, 2024Updated 2 years ago
- Python codebase for generating and exploring similarity-based kernels for machine learning☆18May 14, 2020Updated 5 years ago
- Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows☆17Sep 27, 2018Updated 7 years ago
- An R package for automatically aggregating and summarizing lncRNA analysis results.☆16Mar 5, 2019Updated 7 years ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆13Feb 23, 2026Updated last month
- A collection of practical handson jupyter notebooks on bigdata/ml/dl/rl/cv/nlp/ds/scipy/viz-lib/various command lines☆17Oct 10, 2022Updated 3 years ago