vgsatorras / probaiLinks
Deep Generative Models: Diffusion Models for Molecule Generation
☆10Updated last year
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
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last month
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Diffusion-based molecule conformer generation☆41Updated last year
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆22Updated 5 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆41Updated last year
- ☆35Updated 4 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- ☆39Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆46Updated 2 years ago
- G-SchNet extension for SchNetPack☆60Updated 10 months ago
- ☆59Updated last year
- ChemBFN: Bayesian Flow Network Framework for Chemistry Tasks. Developed in Hiroshima University.☆26Updated 2 weeks ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Polymer property prediction with GNNs and deep set learning.☆23Updated 2 years ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆31Updated 4 years ago
- Denoising diffusion probabilistic models for replica exchange☆24Updated 3 years ago
- ☆26Updated last year
- Diffusion model for transition state prediction☆40Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆13Updated last year
- ☆19Updated last year
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆66Updated 9 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 11 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 2 months ago
- A GFlowNet with a chemical synthesis action space.☆87Updated 7 months ago
- The official repository of Uni-pKa☆68Updated 5 months ago