mlsanityData to 14 Oct 2026

ChemAlgebra: Algebraic Reasoning on Chemical Reactions

arXiv 2210.02095 ↗First posted 5 Oct 2022cs.LG physics.chem-ph q-bio.QMcited by 1

Not on the map. Why?

Abstract (arXiv)

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually required to solve the tasks. Measuring the robustness of reasoning in machine learning models is challenging as one needs to provide a task that cannot be easily shortcut by exploiting spurious statistical correlations in the data, while operating on complex objects and constraints. reasoning task. To address this issue, we propose ChemAlgebra, a benchmark for measuring the reasoning capabilities of deep learning models through the prediction of stoichiometrically-balanced chemical reactions. ChemAlgebra requires manipulating sets of complex discrete objects -- molecules represented as formulas or graphs -- under algebraic constraints such as the mass preservation principle. We believe that ChemAlgebra can serve as a useful test bed for the next generation of machine reasoning models and as a promoter of their development.

Key facts. Cited by 1 paper in the map (data through 14 Oct 2026). Builds on 34 of its 61 references that are in the map. First posted on arXiv 5 Oct 2022.

Builds on

34 of 61 references.

References · 34

  1. 2017Attention Is All You Needcited by 60,361
  2. 2020Language Models are Few-Shot Learnerscited by 32,419
  3. 2022Chain-of-Thought Prompting Elicits Reasoning in Large Language Modelscited by 12,459
  4. 2020Shortcut Learning in Deep Neural Networkscited by 1,969
  5. 2021Transformers in Vision: A Surveycited by 1,013
  6. 2017Adversarial Examples for Evaluating Reading Comprehension Systemscited by 571
  7. 2021A Survey of Transformerscited by 401
  8. 2018GraphVAE: Towards Generation of Small Graphs Using Variational Autoencoderscited by 383
  9. 2018Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Predictioncited by 229
  10. 2018Deep Learning: A Critical Appraisalcited by 217
  11. 2020Retrieve, Program, Repeat: Complex Knowledge Base Question Answering via Alternate Meta-learningcited by 216
  12. 2017Learning to Plan Chemical Synthesescited by 179
22 more
  1. 2019CLUTRR: A Diagnostic Benchmark for Inductive Reasoning from Textcited by 162
  2. 2019Neural-Symbolic Computing: An Effective Methodology for Principled Integration of Machine Learning and Reasoningcited by 151
  3. 2022Impact of Pretraining Term Frequencies on Few-Shot Reasoningcited by 142
  4. 2016Analyzing the Behavior of Visual Question Answering Modelscited by 119
  5. 2019A Gentle Introduction to Deep Learning for Graphscited by 108
  6. 2017Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Networkcited by 103
  7. 2022On the Paradox of Learning to Reason from Datacited by 93
  8. 2018Learning Multimodal Graph-to-Graph Translation for Molecular Optimizationcited by 88
  9. 2020Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Editscited by 88
  10. 2019ChemBO: Bayesian Optimization of Small Organic Molecules with Synthesizable Recommendationscited by 77
  11. 2021Permutation invariant graph-to-sequence model for template-free retrosynthesis and reaction predictioncited by 68
  12. 2020GraphGen: A Scalable Approach to Domain-agnostic Labeled Graph Generationcited by 66
  13. 2021Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Designcited by 44
  14. 2020Measuring Systematic Generalization in Neural Proof Generation with Transformerscited by 43
  15. 2018A Generative Model For Electron Pathscited by 31
  16. 2020Barking up the right tree: an approach to search over molecule synthesis DAGscited by 31
  17. 2021Non-Autoregressive Electron Redistribution Modeling for Reaction Predictioncited by 17
  18. 2021Exploring Generalization Ability of Pretrained Language Models on Arithmetic and Logical Reasoningcited by 17
  19. 2021GraphGen-Redux: a Fast and Lightweight Recurrent Model for labeled Graph Generationcited by 10
  20. 2021Numerical reasoning in machine reading comprehension tasks: are we there yet?cited by 9
  21. 2021A generative model for molecule generation based on chemical reaction treescited by 6
  22. 2022Rxn Hypergraph: a Hypergraph Attention Model for Chemical Reaction Representationcited by 6

Built on by

Cited by year (2026 to 14 Oct)

Citing papers per year: 2026: 1.

1 paper.

  1. 2026ChemDIRT: A Diversified Instruction, Representation, and Task Benchmark for Robust Chemistry-LLM Evaluationcited by 2

Similar, not cited

Close in wording, no citation either way

  1. 2025ChemDFM-R: A Chemical Reasoning LLM Enhanced with Atomized Chemical Knowledge
  2. 2025Beyond Chemical QA: Evaluating LLM's Chemical Reasoning with Modular Chemical Operations
  3. 2025Training a Scientific Reasoning Model for Chemistry
  4. 2025Assessing the Chemical Intelligence of Large Language Models
  5. 2026From Answers to States: Verifiable Process-Level Evaluation of Chemical Reasoning in Large Language Models
  6. 2025ChemAU: Harness the Reasoning of LLMs in Chemical Research with Adaptive Uncertainty Estimation
  7. 2026Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models
  8. 2026MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs