Large Language Model for Catalyst Property Prediction
☆28Mar 8, 2024Updated 2 years ago
Alternatives and similar repositories for CatBERTa
Users that are interested in CatBERTa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆16May 1, 2025Updated 11 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- ☆26Jul 2, 2023Updated 2 years ago
- A Rust reimplementation of PyMOL molecular visualization☆100Updated this week
- IUPAC2Struct☆37Jun 24, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- BayesOpt + LIFT☆73May 15, 2025Updated 11 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Mar 25, 2023Updated 3 years ago
- ☆13Sep 14, 2025Updated 7 months ago
- ☆11Feb 1, 2025Updated last year
- ☆13Dec 15, 2025Updated 4 months ago
- BARTSmiles, generative masked language model for molecular representations☆35Jan 9, 2024Updated 2 years ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15May 30, 2022Updated 3 years ago
- A Large Language Model of the CIF format for Crystal Structure Generation☆157Mar 16, 2026Updated last month
- ☆19Aug 4, 2024Updated last year
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆14Aug 8, 2023Updated 2 years ago
- Chemical intuition for surface science in a package.☆58Mar 30, 2026Updated 2 weeks ago
- Implementation of regular and multiscale parametric t-SNE in pytorch☆27Sep 15, 2022Updated 3 years ago
- Official code repo for the paper "LlaSMol: Advancing Large Language Models for Chemistry with a Large-Scale, Comprehensive, High-Quality …☆110Jun 9, 2025Updated 10 months ago
- Materials Science Understanding Large Language Model☆53Feb 10, 2026Updated 2 months ago
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated 10 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 7 years ago
- Code for "A Simple but Effective Approach to Improve Structured Language Model Output for Information Extraction"☆16Mar 15, 2024Updated 2 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆118Oct 31, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆18Jul 25, 2025Updated 8 months ago
- ☆12Oct 21, 2018Updated 7 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- ☆21Dec 19, 2024Updated last year
- FeNNol Pretrained Models Collection☆21Dec 17, 2025Updated 3 months ago
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago
- Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters☆12Oct 24, 2025Updated 5 months ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Package for Retrosynthetic Planning☆193Updated this week
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- open data sets for machine learning pertaining to porous materials☆28Nov 28, 2023Updated 2 years ago
- A SKOS Vocabulary for the Catalysis Disciplines by NFDI4Cat & Friends☆17Mar 25, 2026Updated 3 weeks ago
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- ☆27May 22, 2024Updated last year
- Tutorial on LLMs and agents☆30Sep 10, 2025Updated 7 months ago
- ☆129Mar 24, 2023Updated 3 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago