tsudalab / bVAE-IMLinks
Implementation of "Chemical Design with GPU-based Ising Machine"
☆13Updated 2 years ago
Alternatives and similar repositories for bVAE-IM
Users that are interested in bVAE-IM are comparing it to the libraries listed below
Sorting:
- coming soon☆28Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Graph-based generative model☆26Updated 6 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- ☆10Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- Molecular Structure Generation☆32Updated last year
- ☆16Updated last year
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- ☆21Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆32Updated 5 months ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 3 years ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆24Updated 2 weeks ago
- Modern Hopfield Network (MHN) for template relevance prediction☆47Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆21Updated 6 years ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Updated last year
- Molecular mechanics systems and simulation data☆18Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- Hierarchical template correction for chemical reactions☆18Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago