Python API for the ILThermo 2.0 database with SMILES support
☆12May 2, 2025Updated 10 months ago
Alternatives and similar repositories for ILThermoPy
Users that are interested in ILThermoPy are comparing it to the libraries listed below
Sorting:
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆64Feb 2, 2026Updated last month
- ☆35Feb 17, 2022Updated 4 years ago
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 10 months ago
- Web platform for the design of DES solvents☆16Aug 16, 2023Updated 2 years ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆11Oct 18, 2025Updated 4 months ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month
- Implementation of the UNIFAC model☆10Sep 29, 2020Updated 5 years ago
- MDjeep -- a software tool for Distance Geometry☆12Aug 19, 2024Updated last year
- ☆13Mar 26, 2024Updated last year
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆12May 1, 2025Updated 10 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- Awesome list about AI4Polymer☆17Sep 23, 2025Updated 5 months ago
- ☆12Jan 14, 2026Updated last month
- ☆12Dec 2, 2022Updated 3 years ago
- Python API for NIST Chemistry WebBook☆50Jul 21, 2025Updated 7 months ago
- ☆17Nov 19, 2024Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- ☆13Jul 15, 2024Updated last year
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Nov 2, 2022Updated 3 years ago
- ☆10Jun 20, 2024Updated last year
- Designing new molecules as fast as possible with AI and simulation☆13Feb 12, 2025Updated last year
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- Kinetic Monte Carlo simulator for polymerization reactions☆12Dec 30, 2016Updated 9 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Sep 22, 2025Updated 5 months ago
- ☆11Nov 19, 2023Updated 2 years ago
- Edge-Featured Graph Attention Network (EGAT) implementation for reaction and molecular property prediction☆12Feb 12, 2024Updated 2 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆17Aug 4, 2025Updated 6 months ago
- Molecular Set Representation Learning☆51Jul 16, 2025Updated 7 months ago
- The latest stable release for the crystal structure prediction code FUSE☆13Oct 28, 2025Updated 4 months ago
- ☆13Jun 7, 2024Updated last year
- Python interface for the zeo++ package☆17Aug 15, 2025Updated 6 months ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- PyTorch/PyG implementation of M3GNet☆11Sep 11, 2023Updated 2 years ago