Web platform for the design of DES solvents
☆17Aug 16, 2023Updated 2 years ago
Alternatives and similar repositories for DESignSolvents
Users that are interested in DESignSolvents are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆13Jul 5, 2023Updated 2 years ago
- Tabelas com pontuação Qualis a partir do Lattes☆20Jul 1, 2025Updated 11 months ago
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 5 years ago
- Grid Generation☆11Mar 7, 2024Updated 2 years ago
- MDjeep -- a software tool for Distance Geometry☆13Aug 19, 2024Updated last year
- 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.
- Unofficial Python client for ILThermo 2.0 with SMILES-enriched ionic-liquid data for cheminformatics, thermodynamics, and ML workflows.☆13May 16, 2026Updated last month
- Use genetic algorithm to optimize the backpropagation neural network.☆17Aug 21, 2020Updated 5 years ago
- ☆14May 9, 2024Updated 2 years ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.☆57May 20, 2026Updated 3 weeks ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- molecular point group symmetry lib☆18May 25, 2026Updated 3 weeks ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Jan 14, 2026Updated 5 months ago
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 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.
- Hansen Solubility Parameters in Python.☆25Jun 2, 2026Updated 2 weeks ago
- Data fitting with uncertainty analysis☆65Jun 12, 2026Updated last week
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- PiFlow: Principle-aware Scientific Discovery with Multi-Agent Collaboration☆46Jan 7, 2026Updated 5 months ago
- OMNI-P2x: A universal neural network potential for excited states☆14Mar 19, 2026Updated 3 months ago
- ☆22Jun 9, 2026Updated last week
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆17Mar 14, 2025Updated last year
- Physico-chemical and biological property prediction for small molecules☆12May 3, 2022Updated 4 years ago
- A crystal structure finder written in PyQt5 and Python3☆15Jun 4, 2026Updated 2 weeks 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.
- ☆21Oct 10, 2024Updated last year
- repository for Group-contribution based Graph neural Networks☆19Mar 27, 2026Updated 2 months ago
- a pure-python symbolic regression library built on deap☆11Jul 5, 2016Updated 9 years ago
- Jupyter Book source files for MSD summer research internship.☆22Jul 6, 2023Updated 2 years ago
- This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of in…☆14Jul 12, 2023Updated 2 years ago
- FoKL-GP implements Karhunen-Loève decomposed Gaussian processes with built-in forward variable selection. Decomposed GPs are key to embed…☆18May 19, 2026Updated last month
- code for Zagidullin et al 2021 "Comparative analysis of molecular fingerprints in prediction of drug combination effects"☆17Aug 1, 2022Updated 3 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 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.
- Generate isosurface from density data☆14May 21, 2026Updated 3 weeks ago
- Supporting code for YouTube tutorial on MkDocs☆23Sep 26, 2024Updated last year
- FLOPS counter for all your GPU benchmarking needs☆13Aug 8, 2024Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆16May 15, 2026Updated last month
- Python function that performs a balanced cut-tree of a SciPy linkage matrix☆13Jul 19, 2023Updated 2 years ago
- ☆12Apr 15, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 weeks ago