pnnl / cactusLinks
LLM Agent that leverages cheminformatics tools to provide informed responses.
☆41Updated last week
Alternatives and similar repositories for cactus
Users that are interested in cactus are comparing it to the libraries listed below
Sorting:
- Source code of MOLLEO☆45Updated last week
- ☆21Updated last year
- Fine-tuning Galactica and Gemma to operate on SMILES. Integrates into a molecular optimization algorithm.☆34Updated 4 months ago
- Molecular Out-Of-Distribution☆37Updated 3 months ago
- A scientific reasoning model, dataset, and reward functions for chemistry.☆102Updated 3 weeks ago
- ☆88Updated last year
- ☆36Updated last year
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 2 years ago
- ☆50Updated last year
- A quantitative benchmark and analysis of molecular large language models.☆16Updated last month
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆42Updated 3 weeks ago
- Extract structure-functions from data using XAI and LLMs☆22Updated 5 months ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆40Updated last year
- Chemprop benchmarking scripts and data for v1☆27Updated last year
- ☆15Updated last year
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆40Updated 10 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆64Updated last year
- AI4Chem is a code to test the ability of large language models (ChatGPT) to comprehend Chemistry.☆22Updated 2 years ago
- ☆15Updated 9 months ago
- How good are LLMs at chemistry?☆101Updated 2 weeks ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language☆98Updated 10 months ago
- ☆23Updated 3 years ago
- Unified machine learning model for predicting polymer properties through human language instructions☆17Updated 2 months ago
- ☆36Updated this week
- Molecular Set Representation Learning☆48Updated last week
- ☆38Updated 9 months ago