mlsanityData to 7 Oct 2026

Modern Hopfield Networks for Few- and Zero-Shot Reaction Template Prediction

arXiv 2104.03279 ↗First posted 7 Apr 2021cs.LG cs.AI q-bio.BMcited by 13

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Abstract (arXiv)

Finding synthesis routes for molecules of interest is an essential step in the discovery of new drugs and materials. To find such routes, computer-assisted synthesis planning (CASP) methods are employed which rely on a model of chemical reactivity. In this study, we model single-step retrosynthesis in a template-based approach using modern Hopfield networks (MHNs). We adapt MHNs to associate different modalities, reaction templates and molecules, which allows the model to leverage structural information about reaction templates. This approach significantly improves the performance of template relevance prediction, especially for templates with few or zero training examples. With inference speed several times faster than that of baseline methods, we improve predictive performance for top-k exact match accuracy for k≥5 in the retrosynthesis benchmark USPTO-50k.

Key facts. Cited by 13 papers in the map (data through 7 Oct 2026). Builds on 34 of its 71 references that are in the map. First posted on arXiv 7 Apr 2021.

Builds on

34 of 71 references.

References · 34

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Cited by year (2026 to 7 Oct)

Citing papers per year: 2022: 3; 2023: 5; 2024: 3; 2025: 0; 2026: 2.

13 papers.

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  1. 2022Txt2Img-MHN: Remote Sensing Image Generation from Text Using Modern Hopfield Networkscited by 28
  2. 2023Re-evaluating Retrosynthesis Algorithms with Syntheseuscited by 26
  3. 2023Retro-fallback: retrosynthetic planning in an uncertain worldcited by 16
  4. 2023Retrosynthesis Prediction with Local Template Retrievalcited by 15
  5. 2022SemiRetro: Semi-template framework boosts deep retrosynthesis predictioncited by 13
  6. 2022BayesPCN: A Continually Learnable Predictive Coding Associative Memorycited by 12
  7. 2024RetroGFN: Diverse and Feasible Retrosynthesis using GFlowNetscited by 10
  8. 2024Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Modelscited by 6
  9. 2023Dsfer-Net: A Deep Supervision and Feature Retrieval Network for Bitemporal Change Detection Using Modern Hopfield Networkscited by 3
  10. 2023MotifRetro: Exploring the Combinability-Consistency Trade-offs in retrosynthesis via Dynamic Motif Editingcited by 2
  11. 2024Improved Robustness and Hyperparameter Selection in the Dense Associative Memorycited by 0
  12. 2026RetroReasoner: A Reasoning LLM for Strategic Retrosynthesis Predictioncited by 0
1 more
  1. 2026ConRetroBert: EMA Stabilized Dual Encoders for Template-Based Single-Step Retrosynthesiscited by 0