tsudalab / bVAE-IMLinks
Implementation of "Chemical Design with GPU-based Ising Machine"
☆12Updated 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
- ☆16Updated last year
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- ☆10Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Graph-based generative model☆25Updated 6 years ago
- Molecular Structure Generation☆32Updated last year
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 7 months ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆23Updated 7 months ago
- ☆20Updated 2 years ago
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆40Updated 4 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- ☆31Updated 7 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆18Updated 3 months ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Run OpenMM with forces provided by any Python program☆37Updated 9 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆48Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆30Updated 3 months ago
- Graph Learning over Macromolecule Representations☆23Updated 2 years ago