haoteli / MOSAIC
Multiple Optimized Specialists for AI-Driven Chemical Predictions
☆14Updated last month
Alternatives and similar repositories for MOSAIC:
Users that are interested in MOSAIC are comparing it to the libraries listed below
- ☆12Updated 6 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 4 years ago
- ☆30Updated 2 years ago
- ☆18Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆34Updated 4 months ago
- ☆22Updated 10 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆14Updated last year
- ☆27Updated 10 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 4 months ago
- ☆11Updated 6 months ago
- Chemprop benchmarking scripts and data for v1☆26Updated 9 months ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 9 months ago
- ☆28Updated last year
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆9Updated 5 years ago
- Hierarchical template correction for chemical reactions☆14Updated 7 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆24Updated 2 years ago
- ☆17Updated last year
- Implementation of MolSearch paper☆22Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 8 months ago
- A quantitative benchmark and analysis of molecular large language models.☆16Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- A new python package to visualize molecules in dots hover☆12Updated last year
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation☆20Updated 8 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago