ArticleCommunications chemistry2025
Molecular property prediction in the ultra-low data regime.
Article in Communications chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
4 citing papers in PubMed.
- Sequence-defined polymers for predictable gene delivery.Nature reviews. Chemistry · 2026Review
- Organic Chemistry as a Catalyst for AI Innovation: Challenges, Methods, and Emerging Paradigms.Chemical reviews · 2026Review
- Machine-Learning-Driven Molecular Design and Structure-Property-Performance Relationships in Pharmaceutical Chemistry.Molecules (Basel, Switzerland) · 2026Review
- LG-Transformer: learned-graph transformer framework enabling diverse physicochemical properties prediction toward fuel design.Nature communications · 2026Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Data scarcity remains a major obstacle to effective machine learning in molecular property prediction and design, affecting diverse domains such as pharmaceuticals, solvents, polymers, and energy carriers. Although multi-task learning (MTL) can leverage correlations among properties to improve predictive performance, imbalanced training datasets often degrade its efficacy through negative transfer. Here, we present adaptive checkpointing with specialization (ACS), a training scheme for multi-task graph neural networks that mitigates detrimental inter-task interference while preserving the benefits of MTL. We validate ACS on multiple molecular property benchmarks, where it consistently surpasses or matches the performance of recent supervised methods. To illustrate its practical utility, we deploy ACS in a real-world scenario of predicting sustainable aviation fuel properties, showing that it can learn accurate models with as few as 29 labeled samples. By enabling reliable property prediction in low-data regimes, ACS broadens the scope and accelerates the pace of artificial intelligence-driven materials discovery and design.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.