VV123 / cMolGPTLinks
GPT (Generative Pre-trained Transformer) for de novo molecular design by enforcing specified targets
☆19Updated last month
Alternatives and similar repositories for cMolGPT
Users that are interested in cMolGPT are comparing it to the libraries listed below
Sorting:
- ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.☆54Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆193Updated 7 months ago
- ☆124Updated last year
- ☆64Updated 3 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated 10 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆55Updated 2 months ago
- ☆60Updated 2 years ago
- ☆142Updated 2 months ago
- 3D_Molecular_Generation☆100Updated 10 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- my own studied materials and scripts☆54Updated 5 months ago
- Trained caffe models☆94Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆110Updated last year
- Papers about Structure-based Drug Design (SBDD)☆125Updated last month
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 3 weeks ago
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆110Updated last month
- The graph-convolutional neural network for pka prediction☆88Updated last year
- ☆108Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆133Updated 2 months ago
- ☆62Updated last year
- Official repository for the Deep Docking protocol☆121Updated last year
- Official repository for MolCRAFT series☆118Updated 2 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆30Updated last year
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆94Updated 5 months ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆116Updated last year