# Chem World: A Large-Scale Benchmark and Physics-Informed Framework for Trustworthy Chemical Property Prediction

arXiv: https://arxiv.org/abs/2607.28079 · HTML: https://mlsanity.com/paper/2607.28079/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 12 of its 56 references that are in the map.
- First posted on arXiv 30 Jul 2026.

## Builds on (most cited first, 12 of 12)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [XGBoost: A Scalable Tree Boosting System](https://mlsanity.com/paper/1603.02754/) (2016)
- [Deep Sets](https://mlsanity.com/paper/1703.06114/) (2017)
- [Relational inductive biases, deep learning, and graph networks](https://mlsanity.com/paper/1806.01261/) (2018)
- [E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials](https://mlsanity.com/paper/2101.03164/) (2021)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [Equivariant message passing for the prediction of tensorial properties and molecular spectra](https://mlsanity.com/paper/2102.03150/) (2021)
- [Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules](https://mlsanity.com/paper/2011.14115/) (2020)
- [Molformer: Motif-based Transformer on 3D Heterogeneous Molecular Graphs](https://mlsanity.com/paper/2110.01191/) (2021)
- [Gibbs-Duhem-Informed Neural Networks for Binary Activity Coefficient Prediction](https://mlsanity.com/paper/2306.07937/) (2023)
- [Formulation Graphs for Mapping Structure-Composition of Battery Electrolytes to Device Performance](https://mlsanity.com/paper/2307.03811/) (2023)
- [CheMixHub: Datasets and Benchmarks for Chemical Mixture Property Prediction](https://mlsanity.com/paper/2506.12231/) (2025)

## Abstract (arXiv)

Chemical property prediction plays a critical role in accelerating scientific discovery in chemistry, materials science, and drug development. However, existing benchmarks often suffer from limited task diversity, fragmented datasets, and inconsistent evaluation protocols, making it challenging to systematically assess the reliability and generalization of AI models. In this work, we introduce Chem World, a comprehensive benchmark for chemical property prediction that integrates 17 diverse chemical datasets with over 800,000 molecular samples, covering various properties including density, electrical conductivity, solubility, and other molecular characteristics. Chem World provides a unified platform for evaluating AI models across multiple property prediction tasks. Furthermore, we propose Mixture-PINN, a physics-informed neural network based prediction framework that incorporates chemical prior knowledge into data-driven learning, improving the accuracy, robustness, and reliability of chemical property prediction. Extensive experiments on Chem World demonstrate the effectiveness of our approach compared with existing methods. By combining large-scale standardized evaluation with physics-informed learning, Chem World establishes a foundation for developing trustworthy AI systems for computational chemistry and advancing AI-driven scientific discovery.