HUBioDataLab / SELFormerLinks
SELFormer: Molecular Representation Learning via SELFIES Language Models
β94Updated 8 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 modelβ55Updated 2 months ago
- π₯ PyTorch implementation of GNINA scoring function for molecular dockingβ65Updated 5 months ago
- 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)β87Updated 2 months ago
- Atom-in-SMILES tokenizer for SMILES strings.β37Updated last year
- RXN for biochemical reactionsβ69Updated 2 years ago
- β78Updated last year
- Pose checks for 3D Structure-based Drug Design methodsβ88Updated 9 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning modelsβ189Updated 5 months ago
- CheMeleon Descriptor-based Foundation Modelβ75Updated this week
- β90Updated last year
- Kinaseβdrug binding prediction with calibrated uncertainty quantificationβ23Updated last year
- Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)β161Updated this week
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligandsβ39Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)β46Updated last month
- A single model for all your molecular design tasksβ136Updated 8 months ago
- Multi-domain Distribution Learning for De Novo Drug Designβ105Updated 4 months ago
- β48Updated 7 months ago
- Awesome De novo drugs design papersβ89Updated last year
- β50Updated 4 years ago
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.β44Updated 3 years ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)β77Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adβ¦β69Updated 4 months ago
- Diffusion model based protein-ligand flexible docking methodβ108Updated 9 months ago
- β51Updated last year
- Predicting tandem mass spectra from moleculesβ103Updated 3 weeks ago
- β81Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 oraβ¦β76Updated 3 weeks ago
- A benchmark for 3D biomolecular structure prediction modelsβ63Updated 2 months ago