A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
☆23Sep 2, 2024Updated 2 years ago
Alternatives and similar repositories for SMILES2PropertiesTransformer
Users that are interested in SMILES2PropertiesTransformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 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
- HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient Prediction☆26Jan 21, 2026Updated 8 months ago
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆12May 30, 2021Updated 5 years ago
- A machine-learning excess Gibbs energy model that enables the prediction of phase equilibria (VLE and LLE) in multi-component mixtures.☆20May 7, 2026Updated 5 months ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 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.
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Oct 5, 2026Updated last week
- Mechanical Turk on your own machine for chemical literature annotation☆13Feb 17, 2022Updated 4 years ago
- ☆14Sep 10, 2024Updated 2 years ago
- Graph-based genetic algorithm☆95Jun 15, 2021Updated 5 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Feb 15, 2022Updated 4 years ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆50Sep 19, 2026Updated 3 weeks ago
- A demo code for implementation of differentiable thermodynamic modeling in JAX.☆11Sep 18, 2021Updated 5 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR, IR and MS.☆36Aug 26, 2026Updated last month
- ☆17Mar 23, 2021Updated 5 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Message Passing Neural Networks for Molecule Property Prediction☆12Jan 17, 2020Updated 6 years ago
- Saliency calculation module for Chainer☆12May 28, 2019Updated 7 years ago
- Gibbs-Helmholtz Graph Neural Network☆21Aug 31, 2023Updated 3 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆16May 30, 2022Updated 4 years ago
- ☆16Apr 16, 2024Updated 2 years ago
- Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space☆120Jul 9, 2021Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Simulates polymer chain growth based on the Mayo Lewis equation and the Monte Carlo method☆11Dec 8, 2022Updated 3 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.
- Demonstrator for the effectiveness of transformer models, specifically the newly released ChemBERTa-2, in predicting physical-chemical pr…☆17Mar 1, 2026Updated 7 months ago
- Library for processing molecules and reactions in python way☆55Sep 28, 2026Updated 2 weeks ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆69Nov 13, 2022Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 4 years ago
- Jupyter Notebook Tutorials for Machine Learning in Chemistry (MLChem)☆20Jan 25, 2026Updated 8 months ago
- LVPP sigma-profile database☆79Updated this week
- ☆110Dec 10, 2025Updated 10 months ago
- ☆28Jun 9, 2026Updated 4 months ago
- ChemCharts is a module that allows you to plot chemical space in various figure types☆17Sep 24, 2023Updated 3 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.
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 5 years ago
- repository for Group-contribution based Graph neural Networks☆19Mar 27, 2026Updated 6 months ago
- Text-based modeling of materials.☆38Aug 14, 2026Updated last month
- Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks r…☆19Mar 14, 2025Updated last year
- MoSDeF compatible wrapper for Cassandra Monte Carlo code☆15Nov 12, 2024Updated last year
- ChemPrice is a software designed to simplify the gathering of pricing data from more than 100 suppliers by integrating with ChemSpace, Mc…☆18Jan 16, 2024Updated 2 years ago