CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction
☆43Feb 27, 2026Updated 8 months ago
Alternatives and similar repositories for chemixhub
Users that are interested in chemixhub are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- FluxGAT introduces a graph neural network (GNN) model designed to predict gene essentiality by utilising graphical representations derive…☆11Mar 5, 2026Updated 7 months ago
- ☆16Jul 21, 2026Updated 3 months ago
- ☆17Apr 30, 2024Updated 2 years ago
- Chemical Data Science and Engineering - University of Toronto☆31Oct 19, 2026Updated last week
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆12Oct 8, 2021Updated 5 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.
- CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing☆13Aug 17, 2026Updated 2 months ago
- A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials☆15Feb 9, 2025Updated last year
- Framework to evaluate UMLFFs on experimental data☆17Jul 25, 2026Updated 3 months ago
- A 3D Molecular Generation Framework for Data-driven Molecular Applications.☆20Sep 28, 2026Updated last month
- ☆13Feb 4, 2025Updated last year
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆16Oct 25, 2022Updated 4 years ago
- ☆53Sep 23, 2026Updated last month
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆48Oct 14, 2026Updated 2 weeks ago
- ☆33May 14, 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.
- bamboo mixer☆71May 9, 2026Updated 5 months ago
- ☆16Jul 4, 2025Updated last year
- A curated database of surfactants and their experimentally determined physical properties and multi-property graph neural network ensembl…☆22May 20, 2026Updated 5 months ago
- LLM-driven molecular optimization agent built with LangGraph. Iteratively proposes and refines molecules using configurable oracles and o…☆17Oct 20, 2026Updated last week
- ☆14Dec 28, 2025Updated 10 months ago
- Source codes for paper "Generative Design of Functional Metal Complexes Utilizing the Internal Knowledge of Large Language Models"☆12Jul 1, 2025Updated last year
- Trends in Computational Metabolomics (2021–2025)☆55Sep 9, 2026Updated last month
- Lightweight diffusion transformer for crystalline materials discovery☆28Oct 4, 2026Updated 3 weeks ago
- ☆30Feb 13, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆10Mar 31, 2023Updated 3 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆25Oct 12, 2022Updated 4 years ago
- Code for Branched Schrödinger Bridge Matching (ICLR 2026)☆20Mar 20, 2026Updated 7 months ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- A recommendation system for MOFs leveraging only PXRDs and precursors☆12Sep 13, 2025Updated last year
- Universal PET models in JAX☆12Updated this week
- ☆17Oct 8, 2026Updated 3 weeks ago
- ☆17Jul 23, 2026Updated 3 months ago
- unimol_tools: a easy-use & auto-ml molecule property prediction tool☆35Jul 16, 2026Updated 3 months ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- [ICML 2026] Materials Discovery Environment: Benchmarking Agentic systems for Closed-Loop Materials Discovery☆30May 8, 2026Updated 5 months ago
- Polymer Electrolyte Modeling and Discovery (PEMD) is a Python toolkit for building, simulating, and analyzing polymer-electrolyte systems…☆13Oct 23, 2026Updated last week
- MACE-MDP is a machine-learning model for predicting molecular dipole moments and fully anisotropic polarizability tensors for organic sys…☆15Apr 27, 2026Updated 6 months ago
- Latent Thermodynamic Flows☆14Nov 27, 2025Updated 11 months ago
- A PyTorch implementation of Uni-Mol3.☆24Mar 24, 2026Updated 7 months ago
- ☆128Oct 21, 2026Updated last week
- Prediction molecular structure from NMR spectra☆48Mar 19, 2024Updated 2 years ago