☆35Aug 13, 2025Updated 7 months ago
Alternatives and similar repositories for TorchSISSO
Users that are interested in TorchSISSO are comparing it to the libraries listed below
Sorting:
- ☆20Oct 10, 2024Updated last year
- Python interface to the SISSO (Sure Independence Screening and Sparsifying Operator) method.☆63Apr 24, 2024Updated last year
- ☆23Aug 21, 2025Updated 7 months ago
- Modules for cross validation, evaluation and plot of SISSO☆16Oct 22, 2019Updated 6 years ago
- Browser-based GUI HDF Viewer https://broh5.readthedocs.io☆13Dec 26, 2025Updated 2 months ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆18Jun 17, 2025Updated 9 months ago
- Code for DBellQuant☆34Jan 30, 2026Updated last month
- A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.☆353Jan 26, 2026Updated last month
- ☆14Apr 15, 2024Updated last year
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- ☆11Sep 1, 2025Updated 6 months ago
- byteff source code☆79Feb 26, 2025Updated last year
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Jan 18, 2026Updated 2 months ago
- ☆11Jan 24, 2022Updated 4 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- Differentiable Spherical Harmonic Transforms in PyTorch☆17Sep 19, 2022Updated 3 years ago
- Nathan Brown- PhD Research on Engineering Design Using Reinforcement Learning with an emphasis on Material Structure and Metamaterial Des…☆11Sep 26, 2022Updated 3 years ago
- DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules☆31Jan 3, 2025Updated last year
- A voxel based python script for elastic homogenization of four triply peridic minimal surface-based structure in Abaqus☆11Jul 16, 2020Updated 5 years ago
- Python Library for Generalized Gaussian Process Modeling☆27Mar 31, 2025Updated 11 months ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A PyTorch only Library for Electron Backscatter Diffraction (EBSD)☆17Feb 17, 2025Updated last year
- Implementation of the work Variational multiple shooting for Bayesian ODEs with Gaussian processes☆13Aug 5, 2022Updated 3 years ago
- Point Edge Transformer☆34Sep 28, 2025Updated 5 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 3 years ago
- ☆14May 9, 2024Updated last year
- Simple notebooks to learn diffusion models on toy datasets☆17Feb 9, 2023Updated 3 years ago
- ☆12May 13, 2022Updated 3 years ago
- image-based generative model for inverse design of solid state materials☆42Feb 18, 2022Updated 4 years ago
- This is a new deep-learning pipeline for AMP predictions☆16Mar 5, 2025Updated last year
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- The repository for the generative pretrained model on polymer generation☆18Sep 26, 2025Updated 5 months ago
- RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Learning☆20Nov 22, 2025Updated 4 months ago
- CS-H198 Honor Research Project on algorithms. The course scheduling algorithm can generate a four year plan or a partial plan for UCI stu…☆11Oct 12, 2017Updated 8 years ago
- Reinforcement learning for batch bioprocess optimization (Computers & Chemical Engineering, 2020)☆15Jun 14, 2022Updated 3 years ago
- Matlab code for multiscale Multiphysics optimization of porous structure☆18Oct 13, 2022Updated 3 years ago