Platform for rapid computation of molecular similarity and integration of custom machine learning models
☆13Apr 17, 2026Updated 6 months ago
Alternatives and similar repositories for chemical-recommender-system
Users that are interested in chemical-recommender-system are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- SciPy Central☆15Sep 25, 2021Updated 5 years ago
- Package for reading, analysis and visualization of metadynamics HILLS with 3 collective variables (addendum to metadynminer)☆11Apr 29, 2022Updated 4 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆11Jun 16, 2026Updated 4 months ago
- Python toolkit for analysis of industrial process data; multivariate analysis, designed experiments, process monitoring.☆21Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A python package for robust statistics☆22Jul 29, 2026Updated 2 months ago
- Basic Python learning - notebooks☆17Nov 10, 2021Updated 4 years ago
- Get prediction intervals, confidence intervals, and parameter uncertainties for various machine learning models☆19Feb 9, 2026Updated 8 months ago
- Automated generation of coloring book images☆24Aug 30, 2018Updated 8 years ago
- Flexible and accessible design of experiments in Python. Provides industry with an easy package to create designs based with limited expe…☆24Updated this week
- Interactive command-line pre/post-processing copilot for the ABACUS DFT software (GPL-3.0)☆40Oct 1, 2026Updated 3 weeks ago
- NISPO: Nomenclature Inference for Structures, Powered by OPSIN☆21Aug 23, 2026Updated last month
- Project Molten is the precurssor to Project Deliquesces. The goal is to be able to predict the melting point of a given molecule. The mod…☆11May 11, 2019Updated 7 years ago
- VenomPred 2.0 API☆11Jul 7, 2026Updated 3 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- ☆10Mar 5, 2025Updated last year
- Battery data analysis tools in Python☆17Sep 23, 2026Updated 3 weeks ago
- Sec's Edgar Ticker downloader and enricher with CIK, CUSIP and SIC mappings☆32Apr 9, 2023Updated 3 years ago
- PYthon Space-Charge Site-Explicit Solver☆10Jul 14, 2021Updated 5 years ago
- ☆10Sep 29, 2023Updated 3 years ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆15Aug 27, 2023Updated 3 years ago
- Netlib Scalapack with robust CMake☆14Mar 26, 2026Updated 6 months ago
- 该项目需将多个eis数据（包含频率、实部、虚部）汇总到一个excel表格中（每个sheet一份数据），可将多个eis数据批量转化为DRT图谱。☆23Sep 19, 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.
- ADMETlab 2 for systematic evaluation of ADMET properties☆10Jul 16, 2025Updated last year
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 3 years ago
- Tensorflow implementation of preconditioned stochastic gradient descent☆33Nov 23, 2023Updated 2 years ago
- ☆10Aug 21, 2020Updated 6 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 years ago
- IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation☆11Jul 3, 2025Updated last year
- ☆11Aug 30, 2020Updated 6 years ago
- ☆10May 16, 2024Updated 2 years ago
- ☆14Mar 27, 2026Updated 6 months 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.
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Updated this week
- An ASE interface to Amesp☆13Oct 8, 2023Updated 3 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆14Jul 25, 2024Updated 2 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- CSL-related community feedback for Zotero☆58Dec 30, 2016Updated 9 years ago
- Delta^2 ML model that takes GFN2-xTB level geometries and energies to provide DFT and G4-level energy prediction.☆12Jun 30, 2023Updated 3 years ago
- Bioinformatics stuff☆13Jun 3, 2025Updated last year