AI-HPC-Research-Team / SLM4Mol
A quantitative benchmark and analysis of molecular large language models.
☆16Updated 3 months ago
Alternatives and similar repositories for SLM4Mol:
Users that are interested in SLM4Mol are comparing it to the libraries listed below
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 4 months ago
- ☆22Updated 10 months ago
- ☆27Updated 10 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆19Updated 2 months ago
- ☆31Updated 4 months ago
- ☆27Updated this week
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆24Updated 2 years ago
- ☆23Updated 4 months ago
- ☆19Updated 2 years ago
- ☆26Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 5 months ago
- ☆32Updated 9 months ago
- ☆12Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆13Updated 2 years ago
- ☆16Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Official implementation for paper: A foundation model for protein-ligand affinity prediction through Jointly optimizing virtual screening…☆16Updated 3 weeks ago
- ☆26Updated 11 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- a multi-property optimization method.☆31Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆56Updated 2 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- Contributed and additional nodes for maize☆14Updated this week
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 10 months ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 9 months ago