☆98Mar 11, 2026Updated 2 weeks ago
Alternatives and similar repositories for ML
Users that are interested in ML are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 14, 2026Updated last week
- Preprint | Previously at GenBio ICML 2025☆19Aug 20, 2025Updated 7 months ago
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆31Oct 24, 2025Updated 5 months ago
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆14Jan 1, 2026Updated 2 months ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆104Dec 10, 2025Updated 3 months ago
- A Benchmark Implementation of COSMO-SAC☆75Jun 18, 2025Updated 9 months ago
- Variational Autoencoder (VAE)-based molecular SMILES string generator☆15Apr 23, 2025Updated 11 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Chemist AI Agent for Rational Inverse Design of Materials☆43Mar 10, 2025Updated last year
- Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.☆22Jun 12, 2020Updated 5 years ago
- ☆14May 9, 2024Updated last year
- ☆22May 5, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Geometric Algebra Flow Matching (GAFL) for Protein Backbone Generation☆18Oct 31, 2025Updated 4 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆60Feb 24, 2026Updated last month
- Web platform for the design of DES solvents☆16Aug 16, 2023Updated 2 years ago
- Flexibility-conditioned protein structure design☆32Mar 10, 2026Updated 2 weeks ago
- Graph Convolutional Network tools for life science☆11Nov 20, 2020Updated 5 years ago
- Flexible function solvers☆19Sep 12, 2025Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python API for the ILThermo 2.0 database with SMILES support☆12May 2, 2025Updated 10 months ago
- Repository for the SCS Spring School on Digital Chemistry☆21Apr 24, 2023Updated 2 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- ☆16Updated this week
- ☆22Aug 31, 2020Updated 5 years ago
- Mapping properties to molecules in QM7-X☆15Aug 14, 2024Updated last year
- LVPP sigma-profile database + COSMO-SAC parametrizations☆74Nov 10, 2025Updated 4 months ago
- ☆15Jan 22, 2023Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆17Aug 1, 2022Updated 3 years ago
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆12May 30, 2021Updated 4 years ago
- ☆15Jan 21, 2025Updated last year
- ☆77Aug 3, 2023Updated 2 years ago
- The Pitzer model for chemical activities and equilibria in aqueous solutions in Python☆17Feb 4, 2026Updated last month
- Automagically resolve the best structure for molecules across several databases from identifiers☆43Feb 24, 2026Updated last month
- Pytherm: An open-source scientific tool for thermodynamic modeling☆23Feb 12, 2026Updated last month