Study guide for mathematics for machine learning
☆88Aug 21, 2025Updated 9 months ago
Alternatives and similar repositories for MML
Users that are interested in MML are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A simple (and probably ropey) Python wrapper for the ChemSpider API☆16Mar 9, 2014Updated 12 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- 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.
- ☆34Apr 16, 2026Updated last month
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- These are the input files for MD simulation in Gromacs 5.0+☆13Apr 10, 2023Updated 3 years ago
- ☆13Oct 6, 2024Updated last year
- ☆13Jun 9, 2021Updated 5 years ago
- A heterogeneous OpenCL implementation of QuickVina2☆17Jan 7, 2023Updated 3 years ago
- EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers☆99Apr 17, 2026Updated last month
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 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.
- Chemical kinetics with tensorflow. Use tensorflow deep learning platform to numerically calculate chemical rate equations for chemical ki…☆14Sep 16, 2021Updated 4 years ago
- Electronegativity equilibration model for atomic partial charges☆26Mar 9, 2026Updated 3 months ago
- ☆12Jul 28, 2022Updated 3 years ago
- Tools for the creation of reaction energy diagrams☆80May 29, 2026Updated last week
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago
- Optimization Models used in my e-book with the same title☆14Dec 17, 2025Updated 5 months ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 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.
- Reference implementation for the Balsa molecular line notation.☆20Apr 18, 2024Updated 2 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 2 years ago
- Template of molecule for LAMMPS☆12May 11, 2024Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated last year
- ☆22Feb 13, 2026Updated 3 months ago
- A python package for performing GROMACS simulation ensembles☆20Feb 1, 2026Updated 4 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- pyfinance☆17Apr 30, 2017Updated 9 years ago
- Membrane protein builder and parameterizer☆19Sep 1, 2024Updated last year
- Python/MATLAB/C++ codes for cubic equation of state.☆15Nov 28, 2022Updated 3 years ago
- ☆18Apr 30, 2021Updated 5 years ago
- A simple walkthrough and template for NEB runs on VASP.☆18Jan 28, 2022Updated 4 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆24Sep 5, 2025Updated 9 months ago
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆22Sep 18, 2025Updated 8 months ago