webbtheosim / poly-topoGNN-vae
☆15Updated last year
Alternatives and similar repositories for poly-topoGNN-vae:
Users that are interested in poly-topoGNN-vae are comparing it to the libraries listed below
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆14Updated 4 months ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆26Updated 8 months ago
- ☆13Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 5 months ago
- ☆18Updated 2 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆10Updated 3 months ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆13Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆32Updated 4 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 2 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Updated 4 years ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).☆21Updated last year
- ☆13Updated last year
- An elementary MD simulation program written in python☆24Updated 3 years ago
- ☆12Updated 6 months ago
- ☆17Updated 2 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week
- Multi-modal conditioning diffusion model for MOFs generation☆27Updated 2 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆27Updated 7 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- AIMNet-NSE model☆42Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆13Updated 3 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆60Updated last year
- Generator of SMILES string from bigSMILES with extension☆19Updated last week