HUBioDataLab / SELFormerLinks
SELFormer: Molecular Representation Learning via SELFIES Language Models
β103Updated 11 months ago
Alternatives and similar repositories for SELFormer
Users that are interested in SELFormer are comparing it to the libraries listed below
Sorting:
- Recursion's molecular foundation modelβ64Updated 5 months ago
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ70Updated 8 months ago
- Awesome De novo drugs design papersβ90Updated last year
- Atom-in-SMILES tokenizer for SMILES strings.β42Updated last year
- Geometry Deep Learning for Drug Discovery and Life Scienceβ71Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from naturaβ¦β68Updated 2 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)β98Updated this week
- Predicting tandem mass spectra from moleculesβ114Updated 3 weeks ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning modelsβ196Updated 9 months ago
- CheMeleon Descriptor-based Foundation Modelβ92Updated 2 months ago
- Reaction SMILES-AA mapping via language modellingβ29Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adβ¦β87Updated 2 weeks ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)β52Updated 4 months ago
- Chemical representation learning paper in Digital Discoveryβ63Updated last year
- Pose checks for 3D Structure-based Drug Design methodsβ92Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.β51Updated 3 years ago
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.β61Updated 2 months ago
- β51Updated 5 years ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)β49Updated last month
- β53Updated last year
- β97Updated last year
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participationβ35Updated last year
- β57Updated 4 months ago
- Dataset and package for working with protein-protein interactions in 3Dβ96Updated 6 months ago
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oraβ¦β81Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.β68Updated 7 months ago
- β93Updated 2 years ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.β27Updated last year
- A benchmark for 3D biomolecular structure prediction modelsβ67Updated 6 months ago