# Towards out-of-distribution generalizable predictions of chemical kinetics properties

arXiv: https://arxiv.org/abs/2310.03152 · HTML: https://mlsanity.com/paper/2310.03152/

## Key facts

- Cited by 7 papers in the map (data through 14 Oct 2026).
- Builds on 20 of its 47 references that are in the map.
- First posted on arXiv 4 Oct 2023.

## Builds on (most cited first, 20 of 20)

- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Domain-Adversarial Training of Neural Networks](https://mlsanity.com/paper/1505.07818/) (2015)
- [Open Graph Benchmark: Datasets for Machine Learning on Graphs](https://mlsanity.com/paper/2005.00687/) (2020)
- [Invariant Risk Minimization](https://mlsanity.com/paper/1907.02893/) (2019)
- [WILDS: A Benchmark of in-the-Wild Distribution Shifts](https://mlsanity.com/paper/2012.07421/) (2020)
- [Deep CORAL: Correlation Alignment for Deep Domain Adaptation](https://mlsanity.com/paper/1607.01719/) (2016)
- [In Search of Lost Domain Generalization](https://mlsanity.com/paper/2007.01434/) (2020)
- [Out-of-Distribution Generalization via Risk Extrapolation (REx)](https://mlsanity.com/paper/2003.00688/) (2020)
- [Towards Out-Of-Distribution Generalization: A Survey](https://mlsanity.com/paper/2108.13624/) (2021)
- [Discovering Invariant Rationales for Graph Neural Networks](https://mlsanity.com/paper/2201.12872/) (2022)
- [Interpretable and Generalizable Graph Learning via Stochastic Attention Mechanism](https://mlsanity.com/paper/2201.12987/) (2022)
- [Handling Distribution Shifts on Graphs: An Invariance Perspective](https://mlsanity.com/paper/2202.02466/) (2022)
- [Learning Causally Invariant Representations for Out-of-Distribution Generalization on Graphs](https://mlsanity.com/paper/2202.05441/) (2022)
- [GOOD: A Graph Out-of-Distribution Benchmark](https://mlsanity.com/paper/2206.08452/) (2022)
- [Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems](https://mlsanity.com/paper/2307.08423/) (2023)
- [Shift-Robust GNNs: Overcoming the Limitations of Localized Graph Training Data](https://mlsanity.com/paper/2108.01099/) (2021)
- [Size-Invariant Graph Representations for Graph Classification Extrapolations](https://mlsanity.com/paper/2103.05045/) (2021)
- [Mapping the Space of Chemical Reactions Using Attention-Based Neural Networks](https://mlsanity.com/paper/2012.06051/) (2020)
- [DrugOOD: Out-of-Distribution (OOD) Dataset Curator and Benchmark for AI-aided Drug Discovery -- A Focus on Affinity Prediction Problems with Noise Annotations](https://mlsanity.com/paper/2201.09637/) (2022)

## Built on by (most cited first, 7 of 7)

- [A Survey of Graph Neural Networks in Real world: Imbalance, Noise, Privacy and OOD Challenges](https://mlsanity.com/paper/2403.04468/) (2024)
- [Does Invariant Graph Learning via Environment Augmentation Learn Invariance?](https://mlsanity.com/paper/2310.19035/) (2023)
- [Neural Atoms: Propagating Long-range Interaction in Molecular Graphs through Efficient Communication Channel](https://mlsanity.com/paper/2311.01276/) (2023)
- [GeSS: Benchmarking Geometric Deep Learning under Scientific Applications with Distribution Shifts](https://mlsanity.com/paper/2310.08677/) (2023)
- [When Graph Neural Network Meets Causality: Opportunities, Methodologies and An Outlook](https://mlsanity.com/paper/2312.12477/) (2023)
- [A Recipe for Causal Graph Regression: Confounding Effects Revisited](https://mlsanity.com/paper/2507.00440/) (2025)
- [Pseudodata-guided Invariant Representation Learning Boosts the Out-of-Distribution Generalization in Enzymatic Kinetic Parameter Prediction](https://mlsanity.com/paper/2601.07261/) (2026)

## Abstract (arXiv)

Machine Learning (ML) techniques have found applications in estimating chemical kinetic properties. With the accumulated drug molecules identified through "AI4drug discovery", the next imperative lies in AI-driven design for high-throughput chemical synthesis processes, with the estimation of properties of unseen reactions with unexplored molecules. To this end, the existing ML approaches for kinetics property prediction are required to be Out-Of-Distribution (OOD) generalizable. In this paper, we categorize the OOD kinetic property prediction into three levels (structure, condition, and mechanism), revealing unique aspects of such problems. Under this framework, we create comprehensive datasets to benchmark (1) the state-of-the-art ML approaches for reaction prediction in the OOD setting and (2) the state-of-the-art graph OOD methods in kinetics property prediction problems. Our results demonstrated the challenges and opportunities in OOD kinetics property prediction. Our datasets and benchmarks can further support research in this direction.