YerevaNN / ChemLacticaLinks
Fine-tuning Galactica and Gemma to operate on SMILES. Integrates into a molecular optimization algorithm.
☆34Updated 6 months ago
Alternatives and similar repositories for ChemLactica
Users that are interested in ChemLactica are comparing it to the libraries listed below
Sorting:
- BARTSmiles, generative masked language model for molecular representations☆34Updated last year
- A scientific reasoning model, dataset, and reward functions for chemistry.☆125Updated 2 months ago
- Hierarchical template correction for chemical reactions☆15Updated last year
- Molecular Out-Of-Distribution☆37Updated 4 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Updated 4 months ago
- Uncover meaningful structures of latent spaces learned by generative models with flows!☆42Updated last year
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- ☆38Updated last month
- ☆25Updated last month
- ☆23Updated last year
- Source code of MOLLEO☆47Updated last month
- Language models for drug discovery using torchrl☆93Updated this week
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- ☆17Updated 2 years ago
- ☆11Updated 11 months ago
- ☆14Updated last year
- ☆23Updated 4 years ago
- ☆15Updated last year
- ☆38Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Synthesizable 3D Molecule Generation via Joint Reaction and Coordinate Modeling☆16Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated 2 years ago
- Building-block and reaction-aware SAScore☆15Updated 5 months ago
- Downloads USPTO patents and finds molecules related to keyword queries☆64Updated last year
- LLM Agent that leverages cheminformatics tools to provide informed responses.☆44Updated last month
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆15Updated 2 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 2 months ago