This repository contains the training routines and the experiments presented in the paper "Graph Neural Networks for the prediction of infinite dilution activity coefficients"
☆14Jul 12, 2023Updated 2 years ago
Alternatives and similar repositories for GNN_IAC
Users that are interested in GNN_IAC 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 smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Gibbs-Helmholtz Graph Neural Network☆21Aug 31, 2023Updated 2 years ago
- Python code packages for the calculation of CAPEX (using cost correlations of Seider et al. (2009)) of equipment pieces (e.g. reactor, he…☆19Jul 20, 2025Updated 10 months ago
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆12May 30, 2021Updated 4 years ago
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆25Jan 21, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Automagically resolve the best structure for molecules across several databases from identifiers☆45Apr 22, 2026Updated last month
- Aspen HYSYS - Python connection☆91Nov 1, 2023Updated 2 years ago
- ☆10Aug 24, 2023Updated 2 years ago
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- An example connection between Aspen Plus and Python☆37Apr 14, 2023Updated 3 years ago
- 电力系统潮流计算程序设计☆14Oct 28, 2020Updated 5 years ago
- Unofficial python interface to ecoinvent data☆21Mar 26, 2026Updated 2 months ago
- ☆21Feb 13, 2026Updated 3 months ago
- Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.☆46Apr 14, 2022Updated 4 years 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.
- A subreddit recommender☆11May 6, 2019Updated 7 years ago
- property especification for thermodynamic models☆24Dec 16, 2022Updated 3 years ago
- ☆14May 18, 2026Updated last week
- Learning to Skip the Middle Layers of Transformers☆17Aug 7, 2025Updated 9 months ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- ropensci registry☆13May 6, 2026Updated 2 weeks ago
- ☆12Jan 12, 2015Updated 11 years ago
- ☆14May 9, 2024Updated 2 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆17Mar 23, 2021Updated 5 years ago
- ☆108Dec 10, 2025Updated 5 months ago
- Multipurpose ab initio MD program.☆12May 19, 2026Updated last week
- 自己在21年的毕设，短期预测，用的python，电气本科专业，技术有限☆12Jun 27, 2022Updated 3 years ago
- Lightweight, Portable, Flexible Distributed/Mobile Deep Learning with Dynamic, Mutation-aware Dataflow Dep Scheduler; for Python, R, Juli…☆12Aug 13, 2020Updated 5 years ago
- ARCHIVED Interface to USDA Databases☆13Mar 9, 2026Updated 2 months ago
- Efficient non-linear PCA through kernel PCA with the Nyström method☆13May 19, 2023Updated 3 years ago
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆42Nov 17, 2025Updated 6 months ago
- PiFlow: Principle-aware Scientific Discovery with Multi-Agent Collaboration☆44Jan 7, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ARCHIVED NatureServe R client☆11Feb 4, 2025Updated last year
- Web platform for the design of DES solvents☆17Aug 16, 2023Updated 2 years ago
- 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
- [NeurIPS 2025 Spotlight] E2Former: An Efficient and Equivariant Transformer with Linear-Scaling Tensor Products☆29Feb 16, 2026Updated 3 months ago
- A crystal structure finder written in PyQt5 and Python3☆15May 19, 2026Updated last week
- ☆21Oct 10, 2024Updated last year