Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natural language to chemical modeling and property prediction
☆73Jun 18, 2023Updated 3 years ago
Alternatives and similar repositories for Large-Language-Models-in-Chemistry
Users that are interested in Large-Language-Models-in-Chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆34Sep 4, 2024Updated last year
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 10 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago
- Generative Pre-Training from Molecules☆23Apr 22, 2023Updated 3 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆16Mar 20, 2023Updated 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.
- Domain Agnostic Fourier Neural Operators (DAFNO)☆20Sep 3, 2024Updated last year
- ☆13Nov 1, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆115May 6, 2026Updated 2 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆22Jul 23, 2024Updated last year
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆14Mar 7, 2024Updated 2 years ago
- Awesome papers related to generative molecular modeling and design.☆343Jun 14, 2026Updated 3 weeks ago
- Code for the paper "Exploiting Pretrained Biochemical Language Models for Targeted Drug Design", to appear in Bioinformatics, Proceedings…☆17Feb 26, 2024Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Repository for MolFormer☆404Sep 17, 2025Updated 9 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28May 7, 2026Updated 2 months ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 3 months ago
- ☆29Feb 27, 2026Updated 4 months ago
- ☆100Aug 23, 2024Updated last year
- ☆54Apr 17, 2026Updated 2 months ago
- ☆15Jun 7, 2022Updated 4 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆853May 17, 2025Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆13Apr 15, 2024Updated 2 years ago
- ☆13Oct 9, 2024Updated last year
- ☆29Mar 16, 2023Updated 3 years ago
- The first GANs-based omics-to-omics translation framework☆15Sep 5, 2023Updated 2 years ago
- ☆32Nov 15, 2022Updated 3 years ago
- ☆428Apr 18, 2022Updated 4 years ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆38Apr 6, 2026Updated 3 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆17Sep 13, 2025Updated 9 months ago
- Python interface for the zeo++ package☆18Jun 25, 2026Updated 2 weeks 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.
- ☆16Sep 30, 2024Updated last year
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆45Aug 2, 2023Updated 2 years ago
- ☆39Jul 26, 2024Updated last year
- LLM for Drug Editing, ICLR 2024☆162May 28, 2024Updated 2 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆35Sep 3, 2024Updated last year
- xyz2mol for transition metal complexes.☆20Feb 6, 2026Updated 5 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago