☆297Jan 16, 2025Updated last year
Alternatives and similar repositories for LLMs-in-science
Users that are interested in LLMs-in-science are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆259May 17, 2024Updated 2 years ago
- How good are LLMs at chemistry?☆144Jan 26, 2026Updated 6 months ago
- ☆39Nov 27, 2024Updated last year
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Simple User-Friendly Reaction Format☆19Aug 5, 2026Updated last week
- 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.
- Chemcrow☆945Dec 19, 2024Updated last year
- ChemNLP project☆178Aug 10, 2026Updated last week
- A single model for all your molecular design tasks☆184Sep 17, 2025Updated 11 months ago
- BayesOpt + LIFT☆84May 15, 2025Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆34Aug 11, 2026Updated last week
- Foundation Model for Materials - FM4M☆314May 13, 2026Updated 3 months ago
- ☆293Feb 11, 2026Updated 6 months ago
- [COLING 2025]A curated paper list about LLMs for chemistry☆155Mar 20, 2026Updated 4 months ago
- This repository contains a reaction condition selector.☆17Mar 19, 2025Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 4 months ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆55Jun 25, 2026Updated last month
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Mar 8, 2023Updated 3 years ago
- overview of datasets for ML in chemistry☆418Oct 22, 2025Updated 9 months ago
- A scientific reasoning model, dataset, and reward functions for chemistry.☆167Oct 26, 2025Updated 9 months ago
- ☆10Jul 30, 2024Updated 2 years ago
- Probing the limitations of multimodal language models for chemistry and materials research☆24Feb 1, 2026Updated 6 months ago
- Unified machine learning model for predicting polymer properties through human language instructions☆34May 6, 2025Updated last year
- ☆54Aug 7, 2026Updated last week
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆26Mar 20, 2026Updated 4 months ago
- Text-based modeling of materials.☆36Updated this week
- Package for Retrosynthetic Planning☆206Aug 3, 2026Updated 2 weeks ago
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 5 months ago
- A python package for chemical space visualization.☆155Jun 1, 2026Updated 2 months ago
- LLM for Drug Editing, ICLR 2024☆161May 28, 2024Updated 2 years ago
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆113Feb 3, 2026Updated 6 months ago
- Finding organic reaction mechanism with reaction and mechanistic templates☆10Feb 8, 2026Updated 6 months ago
- Molecular dynamics simulations with an LLM agent☆244Jan 9, 2026Updated 7 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆37Updated this week
- InsightGraph: A Visual Journey through Materials Articles☆18Jul 20, 2023Updated 3 years ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆126Jul 14, 2025Updated last year
- ☆16Jun 30, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆232May 27, 2025Updated last year
- Transformer-based model for chemical reactions☆95Jan 14, 2026Updated 7 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆838Aug 9, 2026Updated last week