Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction
☆11Jun 16, 2026Updated 4 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:
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆16Jun 24, 2021Updated 5 years ago
- 🏍️ - JAX-based framework to model biological systems☆18Jun 21, 2026Updated 4 months ago
- ☆11Oct 16, 2026Updated 2 weeks ago
- A crystal structure finder written in PyQt5 and Python3☆15Sep 24, 2026Updated last month
- Clean chemical data quickly☆14Jun 24, 2023Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Platform for rapid computation of molecular similarity and integration of custom machine learning models☆13Apr 17, 2026Updated 6 months ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated 2 years ago
- ☆14May 9, 2024Updated 2 years ago
- simple ML tool☆14Jul 9, 2024Updated 2 years ago
- 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
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- VenomPred 2.0 API☆11Jul 7, 2026Updated 3 months ago
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- XGBoost and GNN training and models for prediction of Hansen solubility parameters☆15Jul 4, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆10Mar 5, 2025Updated last year
- Machine Learning based toxicity prediction tool for small molecules.☆11Feb 13, 2024Updated 2 years ago
- ☆10Sep 29, 2023Updated 3 years ago
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆20Jan 25, 2026Updated 9 months ago
- Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.☆49Apr 14, 2022Updated 4 years ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆15Aug 27, 2023Updated 3 years ago
- Open Source Neural Machine Translation in PyTorch☆10Sep 22, 2021Updated 5 years ago
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13Oct 16, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- 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
- ADMETlab 2 for systematic evaluation of ADMET properties☆10Jul 16, 2025Updated last year
- PYthon Space-Charge Site-Explicit Solver☆10Jul 14, 2021Updated 5 years ago
- ☆10Aug 21, 2020Updated 6 years ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆51Updated this week
- ☆11Sep 24, 2024Updated 2 years ago
- ☆11Aug 30, 2020Updated 6 years ago
- ☆10May 16, 2024Updated 2 years ago
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆17Aug 1, 2022Updated 4 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.
- IUPAC-based large-scale molecular pre-trained model for property prediction and molecular generation☆11Jul 3, 2025Updated last year
- Calculate higher-order elastic constant by first-principles or machine learning force field (interatomic potential)☆13Oct 17, 2026Updated last week
- This resource page includes the dataset used to train a battery degradation neural network model, as well as the associated python code. …☆11Jan 18, 2026Updated 9 months ago
- BatteriesMining is an text mining tool which allows to determine if certain electrodes/cells features are reported in scientific articles…☆11Jan 25, 2022Updated 4 years ago
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆19Mar 14, 2025Updated last year
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆15Jul 12, 2023Updated 3 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆14Jul 25, 2024Updated 2 years ago