devalab / molgptLinks
☆162Updated 2 years ago
Alternatives and similar repositories for molgpt
Users that are interested in molgpt are comparing it to the libraries listed below
Sorting:
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆195Updated 9 months ago
- ☆142Updated 3 months ago
- Trained caffe models☆95Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- Papers about Structure-based Drug Design (SBDD)☆132Updated 2 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years ago
- ☆169Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆357Updated 2 years ago
- ☆276Updated 7 months ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆300Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆75Updated last year
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆68Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆52Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆116Updated last year
- Official repository for MolCRAFT series☆131Updated 2 weeks ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆90Updated 2 weeks ago
- 3D_Molecular_Generation☆101Updated 11 months ago
- MCMG_V1☆75Updated 2 years ago
- ☆71Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- ☆186Updated 2 years ago
- ☆133Updated 3 years ago
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆117Updated last year
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Updated 3 years ago
- ☆30Updated last year
- Awesome De novo drugs design papers☆90Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated 10 months ago
- ☆36Updated 2 years ago