Bop2000 / DANTELinks
Deep Active learning with Neural-surrogate-guided Tree Exploration
☆40Updated 4 months ago
Alternatives and similar repositories for DANTE
Users that are interested in DANTE are comparing it to the libraries listed below
Sorting:
- A Python library for building atomic neural networks☆122Updated this week
- Experimental Design via Bayesian Optimization☆166Updated 3 years ago
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆63Updated last year
- These are the slides associated with the GNN tutorial at the APS March Meeting☆21Updated 2 years ago
- Benchmarking☆31Updated 4 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆30Updated this week
- Data and code for graph neural network accelerated molecular dynamics☆42Updated 3 years ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆85Updated 4 years ago
- A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.☆350Updated this week
- ☆30Updated 5 months ago
- Repository for links to software packages and databases used in deep-learning applications for materials science☆150Updated 8 months ago
- RadonPy is a Python library to automate physical property calculations for polymer informatics.☆241Updated last month
- MatDesign: a programming-free AI platform to predict and design materials☆79Updated last month
- MatDeepLearn, package for graph neural networks in materials chemistry☆198Updated 2 years ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆43Updated 2 years ago
- ☆115Updated 5 months ago
- Poreblazer is a set of Fortran 90 tools for structural characterization of porous materials.☆13Updated 7 years ago
- LAMMPS input from lammpstutorials.github.io☆58Updated 3 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- A repository for implementing graph network models based on atomic structures.☆103Updated last year
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆39Updated this week
- Neural Network Force Field based on PyTorch☆284Updated 4 months ago
- This is the code for the paper 'Machine learning-enabled high-entropy alloy discovery'☆83Updated 2 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆163Updated 7 months ago
- Unsupervised learning of structure in systems of interacting particles.☆13Updated 2 years ago
- ☆25Updated 8 months ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆11Updated 3 months ago
- Sample codes for my book on molecular dynamics simulation☆275Updated last month
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆83Updated 2 years ago
- Workflow for creating and analyzing the Open Catalyst Dataset☆122Updated 11 months ago