mlsanityData to 14 Oct 2026

Recent advances in artificial intelligence for retrosynthesis

arXiv 2301.05864 ↗First posted 14 Jan 2023cs.LG physics.chem-ph q-bio.BMcited by 5

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Abstract (arXiv)

Retrosynthesis is the cornerstone of organic chemistry, providing chemists in material and drug manufacturing access to poorly available and brand-new molecules. Conventional rule-based or expert-based computer-aided synthesis has obvious limitations, such as high labor costs and limited search space. In recent years, dramatic breakthroughs driven by artificial intelligence have revolutionized retrosynthesis. Here we aim to present a comprehensive review of recent advances in AI-based retrosynthesis. For single-step and multi-step retrosynthesis both, we first list their goal and provide a thorough taxonomy of existing methods. Afterwards, we analyze these methods in terms of their mechanism and performance, and introduce popular evaluation metrics for them, in which we also provide a detailed comparison among representative methods on several public datasets. In the next part we introduce popular databases and established platforms for retrosynthesis. Finally, this review concludes with a discussion about promising research directions in this field.

Key facts. Cited by 5 papers in the map (data through 14 Oct 2026). Builds on 34 of its 113 references that are in the map. First posted on arXiv 14 Jan 2023.

Builds on

34 of 113 references.

References · 34

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22 more
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Built on by

Cited by year (2026 to 14 Oct)

Citing papers per year: 2023: 3; 2024: 1; 2025: 0; 2026: 1.

5 papers.

  1. 2023Re-evaluating Retrosynthesis Algorithms with Syntheseuscited by 27
  2. 2023Models Matter: The Impact of Single-Step Retrosynthesis on Synthesis Planningcited by 15
  3. 2024Preference Optimization for Molecule Synthesis with Conditional Residual Energy-based Modelscited by 6
  4. 2023Retro-BLEU: Quantifying Chemical Plausibility of Retrosynthesis Routes through Reaction Template Sequence Analysiscited by 4
  5. 2026Order Matters in Retrosynthesis: Structure-aware Generation via Reaction-Center-Guided Discrete Flow Matchingcited by 3