Molecular graph deep sets learning for mixture property modeling.
☆35Jan 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.☆26Jul 29, 2024Updated last year
- ☆23Dec 4, 2024Updated last year
- A homebrew formula for Multiwfn☆30Jan 18, 2026Updated 4 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆25Jun 23, 2022Updated 3 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.
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 8 years ago
- ☆28Apr 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 last year
- ☆14May 26, 2021Updated 5 years ago
- A Multi-objective Multi-fidelity acquisition function for Bayesian optimization based on EHVI method.☆15May 18, 2022Updated 4 years ago
- LigParGen python package version 2.3 (beta)☆14Apr 19, 2025Updated last year
- 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.
- 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
- ☆17Feb 20, 2025Updated last year
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆28May 27, 2026Updated 2 weeks ago
- 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 7 months ago
- This repo consists all my RL work and learnings☆12Dec 5, 2021Updated 4 years ago
- 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
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- 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
- Computer-aided synthesis planning☆54Jun 5, 2026Updated last week
- ☆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 4 months ago
- MOOSE Application for simulation of electrodeposition in Li-ion batteries☆21Mar 30, 2022Updated 4 years ago
- ☆22Aug 30, 2022Updated 3 years ago
- a skill for rebuttal☆208May 29, 2026Updated 2 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Aug 21, 2024Updated last year
- TabPFGen: Synthetic Tabular Data Generation with TabPFN☆42Jul 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 2 months ago
- ☆12May 12, 2025Updated last year
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆14Dec 5, 2023Updated 2 years ago
- SPUQ: Perturbation-Based Uncertainty Quantification for Large Language Models☆17Jun 24, 2024Updated last year