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:
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- [ICML 2025] Repurposing pre-trained score-based generative models for transition path sampling by minimizing the Onsager-Machlup (OM) act…☆24Updated last month
- coming soon☆28Updated 2 years ago
- Comparing graph representations for molecular features prediction☆24Updated 2 years ago
- Graph-based generative model☆26Updated this week
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆11Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Updated 3 years ago
- Molecular mechanics systems and simulation data☆18Updated last year
- ☆16Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Flow-matching for coarse graining of miniproteins.☆18Updated 3 years ago
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆21Updated last year
- ☆21Updated 2 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Updated 3 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Updated 6 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆24Updated 3 years ago
- Graph Learning over Macromolecule Representations☆24Updated 3 years ago
- Get access to our MD data files.☆30Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆25Updated 3 months ago