mlsanityData to 14 Oct 2026

Instructor-inspired Machine Learning for Robust Molecular Property Prediction

arXiv 2304.03906 ↗First posted 8 Apr 2023cs.LG cs.AI cs.CEcited by 8

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Abstract (arXiv)

Machine learning catalyzes a revolution in chemical and biological science. However, its efficacy heavily depends on the availability of labeled data, and annotating biochemical data is extremely laborious. To surmount this data sparsity challenge, we present an instructive learning algorithm named InstructMol to measure pseudo-labels' reliability and help the target model leverage large-scale unlabeled data. InstructMol does not require transferring knowledge between multiple domains, which avoids the potential gap between the pretraining and fine-tuning stages. We demonstrated the high accuracy of InstructMol on several real-world molecular datasets and out-of-distribution (OOD) benchmarks. Code is available at~ https://github.com/smiles724/InstructMol.

Key facts. Cited by 8 papers in the map (data through 14 Oct 2026). Builds on 47 of its 82 references that are in the map. First posted on arXiv 8 Apr 2023.

Builds on

47 of 82 references.

References · 47

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35 more
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Built on by

Cited by year (2026 to 14 Oct)

Citing papers per year: 2023: 2; 2024: 2; 2025: 2; 2026: 2.

8 papers.

  1. 2023A Hierarchical Training Paradigm for Antibody Structure-sequence Co-designcited by 13
  2. 2025PoseX: AI Defeats Physics Approaches on Protein-Ligand Cross Dockingcited by 7
  3. 2023Multi-channel learning for integrating structural hierarchies into context-dependent molecular representationcited by 6
  4. 2024Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Surveycited by 6
  5. 2025Graph-structured Small Molecule Drug Discovery Through Deep Learning: Progress, Challenges, and Opportunitiescited by 5
  6. 2024MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffscited by 2
  7. 2026Conformal Prediction for Molecular Properties under Label Shiftcited by 2
  8. 2026Chem-GMNet: A Sphere-Native Geometric Transformer for Molecular Property Predictioncited by 0