ur-whitelab / LLMs-in-science
☆241Updated 3 months ago
Alternatives and similar repositories for LLMs-in-science:
Users that are interested in LLMs-in-science are comparing it to the libraries listed below
- ☆250Updated 11 months ago
- Molecular dynamics simulations with an LLM agent☆185Updated last month
- ChemNLP project☆159Updated last week
- ☆83Updated last year
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆224Updated 4 months ago
- List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fie…☆181Updated this week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆471Updated last month
- Awesome papers related to generative molecular modeling and design.☆323Updated 4 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆62Updated last year
- Generative modeling of molecular dynamics trajectories☆154Updated last month
- ☆200Updated 7 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆289Updated last year
- overview of datasets for ML in chemistry☆316Updated 9 months ago
- ATOMICA: Learning Universal Representations of Intermolecular Interactions☆138Updated last week
- Repository for MolFormer☆308Updated last year
- Let LLM run your MDs.☆199Updated last month
- Machine Learning in Drug Discovery Resources 2024☆209Updated last week
- Foundation Model for Materials - FM4M☆210Updated last week
- List of Geometric GNNs for 3D atomic systems☆105Updated last year
- ☆168Updated last year
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆202Updated 7 months ago
- ☆150Updated last year
- Package for Retrosynthetic Planning☆142Updated last month
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆158Updated 4 months ago
- LLM for Drug Editing, ICLR 2024☆149Updated 11 months ago
- Official implementation of All Atom Diffusion Transformers☆182Updated 2 weeks ago
- Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning☆363Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆180Updated 3 weeks ago
- molfeat - the hub for all your molecular featurizers☆205Updated last month
- ☆240Updated 3 weeks ago