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☆49Updated 3 years ago
- Diffusion-based molecule conformer generation☆45Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆37Updated 8 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆63Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆33Updated 4 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆34Updated 3 years ago
- ☆26Updated last year
- Diffusion model for transition state prediction☆44Updated 2 years ago
- G-SchNet extension for SchNetPack☆63Updated 3 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated last month
- ☆24Updated 2 years ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆14Updated last year
- ☆64Updated 2 years ago
- ☆15Updated last year
- graph generative model for molecule☆40Updated 5 years ago
- ☆20Updated last year
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- ☆60Updated 3 years ago
- ☆15Updated 2 years ago
- ☆25Updated 6 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year