ml-jku / mhn-reactLinks
Modern Hopfield Network (MHN) for template relevance prediction
☆45Updated 2 years ago
Alternatives and similar repositories for mhn-react
Users that are interested in mhn-react are comparing it to the libraries listed below
Sorting:
- ☆68Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆47Updated 5 months ago
- ☆60Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆81Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 2 years ago
- ☆22Updated 2 years ago
- Graph-based generative model☆25Updated 6 years ago
- generative model for drug discovery☆64Updated 2 months ago
- ☆57Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- HyperPCM: Robust task-conditioned modeling of drug-target interactions☆38Updated 11 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- Evolutionary algorithm for the optimization of molecular properties.☆58Updated 4 months ago
- ☆75Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 3 months ago
- ☆30Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated last year
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Molecular Set Representation Learning☆48Updated 2 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- ☆92Updated 2 years ago
- A simple molecule fragmentation method.☆37Updated last year
- ☆35Updated 5 months ago
- Contains results and data from Augmented Transformer article☆38Updated 5 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆79Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆84Updated 3 years ago