A GNN model for the prediction of pure component vapor pressures.
☆15Feb 3, 2025Updated last year
Alternatives and similar repositories for GRAPPA
Users that are interested in GRAPPA 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 machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.☆18May 7, 2026Updated 4 months ago
- Heatmap text in Julia.☆11Jul 13, 2026Updated 2 months ago
- Modeling transport properties of fluids (viscosity, thermal conductivity, diffusion coefficients) based on entropy scaling and the Chapma…☆18Updated this week
- FeOs - A Framework for Equations of State and Classical Density Functional Theory☆196Updated this week
- First-order optimization tools☆25Oct 2, 2023Updated 2 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.
- ☆27Jun 9, 2026Updated 3 months ago
- An Interactive Platform for Visualizing and Comparing Retrosynthetic Routes☆15Sep 2, 2026Updated 2 weeks ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆50Updated this week
- C++ tools for working with Chebyshev expansion interpolants☆33Jul 2, 2025Updated last year
- A JuMP extension for Polynomial Optimization☆46Updated this week
- Functions implementing the PC-SAFT equation of state, including association, electrolyte and dipole terms☆57Sep 3, 2024Updated 2 years ago
- ☆108Dec 10, 2025Updated 9 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆19Apr 27, 2024Updated 2 years ago
- NPGPT: Natural Product-Like Compound Generation with GPT-based Chemical Language Models☆15Sep 5, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- RetroCast: A Unified Format for Multistep Retrosynthesis☆28Sep 13, 2026Updated last week
- LeManchot-Analysis is a system for abnormal detection in coupled visible-thermal images☆11Sep 6, 2023Updated 3 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆60Sep 11, 2026Updated last week
- Python implementation of the DHLLDV slurry transport framework☆12Jun 16, 2026Updated 3 months ago
- A python package for performing GROMACS simulation ensembles☆22Jul 12, 2026Updated 2 months ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- Pluto Client for VS Code(-like) editors☆16May 9, 2026Updated 4 months ago
- Guided Diffusion Model for Molecular Inverse Design☆22Nov 15, 2023Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆26Sep 23, 2025Updated 11 months 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.
- [ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction☆26Nov 10, 2023Updated 2 years ago
- Computational Tools for Heat Exchanger Network Synthesis☆10Feb 24, 2026Updated 6 months ago
- C++ Chemical Kinetics, Thermodynaimics, and Transport Library☆26May 19, 2022Updated 4 years ago
- ☆32Oct 29, 2023Updated 2 years ago
- Lux layers and utilities to build and train hybrid dynamic models.☆18Dec 5, 2025Updated 9 months ago
- A library for loading various atomic force microscopy file formats.☆23Sep 7, 2026Updated last week
- ☆11Dec 15, 2023Updated 2 years ago
- Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-paramete…☆292Updated this week
- Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities☆38Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆16Jul 4, 2025Updated last year
- Python binding for odeiv2 interface from GNU Scientific Library (GSL)☆14Sep 1, 2026Updated 2 weeks ago
- A Benchmark Implementation of COSMO-SAC☆90Jul 3, 2026Updated 2 months ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆31Jun 25, 2024Updated 2 years ago
- A basic command-line ROM set manager.☆10Dec 7, 2022Updated 3 years ago
- graph neural network for neutrino physics event reconstruction☆14Sep 10, 2026Updated last week
- Automatic differentiation based compositional reservoir simulation module☆11Oct 11, 2018Updated 7 years ago