A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.
☆14May 12, 2017Updated 9 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:
- Tutorial on how to use Ginkgo AI embedding APIs for scientific problems☆19Nov 22, 2024Updated last year
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 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
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Udacity Deep Learning☆11Mar 11, 2016Updated 10 years ago
- A python API for fragalysis (fragalysis.diamond.ac.uk)☆13May 22, 2023Updated 3 years ago
- (backup fork since google code is going down)☆12Mar 12, 2015Updated 11 years ago
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- A molecule generation benchmarking platform☆13Feb 22, 2018Updated 8 years ago
- A wrapper for OrientDB REST API interface in R☆16Feb 28, 2019Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Open source tools for scientific inquiry and exploration!☆22Jul 28, 2022Updated 3 years ago
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)☆14Nov 15, 2022Updated 3 years ago
- DNA-D2S: a systematic error simulation Model for DNA Data Storage channel☆12Feb 14, 2022Updated 4 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- bioscrape (Bio-circuit Stochastic Single-cell Reaction Analysis and Parameter Estimation)☆16Jan 9, 2021Updated 5 years ago
- Bunch of helper files for the Slurm resource manager☆15Apr 21, 2026Updated last month
- Error correction scheme for storing information on DNA☆12Jul 27, 2017Updated 8 years ago
- Argenomic is a quality-diversity (or illumination) algorithm for optimization of small organic molecules.☆17Apr 9, 2024Updated 2 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆36Apr 29, 2026Updated last month
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 8 months ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated last year
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- 🔍 Code Search Tools & Experiments☆12Jun 4, 2026Updated last week
- ☆16Oct 28, 2019Updated 6 years ago
- gromacs(Protein-Ligand Complex)☆11Sep 20, 2022Updated 3 years ago
- Vibe coding in emacs with amp☆20Jun 15, 2025Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆18Jun 14, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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☆10May 7, 2026Updated last month
- ☆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 6 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