Molecular graph deep sets learning for mixture property modeling.
☆33Jan 28, 2025Updated last year
Alternatives and similar repositories for MolSets
Users that are interested in MolSets are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jul 24, 2024Updated last year
- Repository for predicting conductivities through Arrhenius parameters for polymer electrolytes.☆25Jul 29, 2024Updated last year
- A homebrew formula for Multiwfn☆28Jan 18, 2026Updated 4 months ago
- ☆23Dec 4, 2024Updated last year
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆30Apr 23, 2026Updated last month
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- ☆26Apr 15, 2025Updated last year
- An attention-based deep neural network for thermoelectric transport properties☆18Apr 5, 2023Updated 3 years ago
- High-throughput workflows to calculate surface energies of solids.☆12Jun 24, 2024Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 11 months ago
- ☆14May 26, 2021Updated 4 years ago
- A Multi-objective Multi-fidelity acquisition function for Bayesian optimization based on EHVI method.☆14May 18, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated last year
- This repo contains demonstrations of an extensible Crystal Structure Type Recognition Network (CSTRNet), which consists of a variable num…☆14May 21, 2024Updated 2 years ago
- Machine Learning for High Entropy Alloy☆17Aug 11, 2020Updated 5 years ago
- ☆17Feb 20, 2025Updated last year
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆27Apr 13, 2026Updated last month
- Git Cheat Sheet for you all☆13Feb 7, 2023Updated 3 years ago
- ☆10Oct 26, 2022Updated 3 years ago
- Kosmos technical report figures, validation code, and reproducible analyses☆29Nov 4, 2025Updated 6 months ago
- This repo consists all my RL work and learnings☆12Dec 5, 2021Updated 4 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- User-friendly Freeware for Determining the Concentration of Electrolyte Components in Lithium-Ion Cells Using Fourier Transform Infrared …☆14Dec 8, 2022Updated 3 years ago
- ☆13Jan 13, 2025Updated last year
- Computer-aided synthesis planning☆52Updated this week
- Matlab source code of the paper: D. Wu*, C-T Lin and J. Huang*, "Active Learning for Regression Using Greedy Sampling," Information Scien…☆10Oct 10, 2020Updated 5 years ago
- Guided Diffusion Model for Molecular Inverse Design☆20Nov 15, 2023Updated 2 years ago
- ☆19Feb 6, 2017Updated 9 years ago
- A Python assistant for performing and analyzing molecular dynamics simulations of soft matter systems☆21Aug 20, 2025Updated 9 months ago
- ☆20Feb 13, 2026Updated 3 months ago
- LCDFormer☆11Mar 27, 2024Updated 2 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MOOSE Application for simulation of electrodeposition in Li-ion batteries☆21Mar 30, 2022Updated 4 years ago
- ☆22Aug 30, 2022Updated 3 years ago
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- TabPFGen: Synthetic Tabular Data Generation with TabPFN☆41Jul 15, 2025Updated 10 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- Converts CDX and CDXML from and to CML☆12Apr 14, 2026Updated last month
- ☆12May 12, 2025Updated last year