YerevaNN / BARTSmilesLinks
BARTSmiles, generative masked language model for molecular representations
☆35Updated last year
Alternatives and similar repositories for BARTSmiles
Users that are interested in BARTSmiles are comparing it to the libraries listed below
Sorting:
- Atom-in-SMILES tokenizer for SMILES strings.☆42Updated last year
- Molecular Out-Of-Distribution☆39Updated 8 months ago
- A benchmark for 3D biomolecular structure prediction models☆67Updated 7 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated 2 weeks ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆31Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 6 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆51Updated 5 months ago
- ☆24Updated 3 weeks ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆72Updated 9 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆50Updated 3 weeks ago
- Code Space of SynLlama☆40Updated 2 weeks ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- ☆40Updated 6 months ago
- Reaction SMILES-AA mapping via language modelling☆29Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 9 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- ☆72Updated 2 years ago
- ☆78Updated last year
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆91Updated 6 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆92Updated last year
- Practical Cheminformatics Blog Posts☆67Updated 3 weeks ago
- Fragment-based Molecular Expansion☆27Updated last year
- Structure prediction of alternative protein conformations☆80Updated 10 months ago
- A diffusion model for structure-based drug design with faster inference from learned representations of protein structure.☆32Updated 2 years ago
- PoseX: A Molecular Docking Benchmark☆60Updated 5 months ago
- ☆37Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆32Updated 4 years ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year