vgsatorras / probaiLinks
Deep Generative Models: Diffusion Models for Molecule Generation
☆10Updated 11 months ago
Alternatives and similar repositories for probai
Users that are interested in probai are comparing it to the libraries listed below
Sorting:
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Force field-inspired molecular representation learning model☆20Updated last year
- ☆14Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- WIP implementation of a discriminator-guided diffusion model for molecule generation.☆9Updated last year
- G-SchNet extension for SchNetPack☆58Updated 7 months ago
- Diffusion model for transition state prediction☆35Updated last year
- ☆18Updated last year
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆13Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 7 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆51Updated 3 weeks ago
- The official repository of Uni-pKa☆60Updated 2 months ago
- ☆33Updated last month
- structure-based explanation methods☆26Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated this week
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆58Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆42Updated this week
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆46Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆29Updated 4 years ago
- ☆22Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆20Updated last year
- ☆12Updated last year
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆40Updated last year
- A GFlowNet with a chemical synthesis action space.☆53Updated 4 months ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Benchmarking deep learning models generating molecules in 3D☆16Updated last month
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last month