HUBioDataLab / SELFormerLinks
SELFormer: Molecular Representation Learning via SELFIES Language Models
β93Updated 7 months ago
Alternatives and similar repositories for SELFormer
Users that are interested in SELFormer are comparing it to the libraries listed below
Sorting:
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ66Updated 4 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.β131Updated last week
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)β158Updated 3 months ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)β78Updated last year
- Awesome De novo drugs design papersβ88Updated last year
- β83Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adβ¦β66Updated 3 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from naturaβ¦β65Updated 2 years ago
- Dataset and package for working with protein-protein interactions in 3Dβ94Updated 2 months ago
- β78Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.β37Updated 11 months ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligandsβ39Updated last year
- Multi-domain Distribution Learning for De Novo Drug Designβ97Updated 3 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)β43Updated 3 weeks ago
- Recursion's molecular foundation modelβ51Updated last month
- Geometry Deep Learning for Drug Discovery and Life Scienceβ70Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)β45Updated 6 months ago
- Pose checks for 3D Structure-based Drug Design methodsβ84Updated 8 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β65Updated 3 months ago
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- β90Updated 2 years ago
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",β¦β79Updated last month
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.β53Updated 4 months ago
- Diffusion model based protein-ligand flexible docking methodβ106Updated 8 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.β98Updated 11 months ago
- A benchmark for 3D biomolecular structure prediction modelsβ59Updated 2 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning modelsβ187Updated 5 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.β26Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)β95Updated 3 months ago
- A single model for all your molecular design tasksβ127Updated 7 months ago