Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction
☆10Apr 13, 2025Updated 11 months ago
Alternatives and similar repositories for MPNN-MLP-for-Viscosity-prediction-of-DESs
Users that are interested in MPNN-MLP-for-Viscosity-prediction-of-DESs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 🏍️ - JAX-based framework to model biological systems☆17Jan 15, 2026Updated 2 months ago
- ☆10Mar 5, 2025Updated last year
- 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。☆20Sep 19, 2024Updated last year
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 2 months 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.
- ☆10Aug 21, 2020Updated 5 years ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- ☆12Mar 27, 2026Updated 2 weeks ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 4 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 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.
- ☆13Jul 25, 2025Updated 8 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year
- Toolbox for fitting EIS curves to equivalent circuit models☆14Mar 4, 2019Updated 7 years ago
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆14Nov 12, 2024Updated last year
- Bioinformatics stuff☆11Jun 3, 2025Updated 10 months ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Jun 24, 2021Updated 4 years ago
- Code for the paper "NovoMolGen: Rethinking Molecular Language Model Pretraining"☆25Jan 18, 2026Updated 2 months ago
- cif2cell compatible with Python 3+☆12Sep 30, 2022Updated 3 years ago
- Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkal…☆12Oct 1, 2020Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- An ASE interface to Amesp☆13Oct 8, 2023Updated 2 years ago
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- A Vim/Neovim syntax plugin for VASP's input files☆13Apr 23, 2025Updated 11 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Jan 28, 2022Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆22Jun 21, 2018Updated 7 years ago
- A Python package to compute and analyze transport properties.☆16Jul 27, 2025Updated 8 months ago
- Python package providing some useful tools when dealing with molecules and materials under periodic boundary conditions and uniform grids…☆19Dec 18, 2020Updated 5 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- ☆15Jan 1, 2020Updated 6 years ago
- [MGE Advances 2025] Offical implement of BgoFace☆19Jan 13, 2026Updated 2 months ago
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Jul 28, 2022Updated 3 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Documentation and development website for Avogadro2☆15Apr 4, 2026Updated last week
- ☆16Feb 27, 2020Updated 6 years ago
- Atomistic Topology Operations in Matlab, scripts for manipulation of molecular dynamics or monte carlo simulation systems☆23Nov 27, 2025Updated 4 months ago