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Thierry Schmidlin

dblp:441/7196 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2026
0000-0001-9226-0376ORCID · reported

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology
metabolomics
1.012026
Cross-domain transfer learning from peptides to metabolites using a multi-property fine-tuned LLM · Bioinform. 2026
Bioinformatics and computational biology › metabolomics
retention time prediction
1.012026
Cross-domain transfer learning from peptides to metabolites using a multi-property fine-tuned LLM · Bioinform. 2026

Methods — techniques the papers use, named apart from their topics

transfer learning · 1.0multi-task learning · 1.0LLM fine-tuning · 1.0ChemBERTa · 1.0
YearPublicationVenuePosition
2026 Cross-domain transfer learning from peptides to metabolites using a multi-property fine-tuned LLM
abstract
MOTIVATION: Accurate liquid chromatography retention time (RT) prediction is a critical component of compound identification in metabolomics and lipidomics. However, existing RT prediction approaches are often limited by the scarcity of experimental RT measurements for many molecular classes, restricting model generalization and the construction of comprehensive RT libraries. Transfer learning from data-rich chemical domains offers a potential strategy to overcome these limitations, but its effectiveness for metabolite RT prediction remains insufficiently explored. RESULTS: We developed a transfer learning framework based on ChemBERTa that leverages large peptide datasets to improve metabolite RT prediction under data-sparse conditions. A peptide-pretrained model was trained using a multi-task objective that jointly predicted RT and seven RDKit-derived molecular descriptors. Compared with an RT-only model, the multi-task approach learned more robust chemical representations and demonstrated superior generalization to metabolites, achieving a median test R² of 0.842 versus 0.820. When transferred to metabolite RT prediction, the multi-task pretrained model substantially outperformed models trained from scratch at low-data regimes. Using only 3% of metabolite training data (2129 compounds), transfer learning achieved a median test R² of 0.322 compared with 0.216 for the baseline model, while reducing MAE from 131.7 to 114.9. Significant improvements were also observed at 5% and 10% training fractions, with benefits gradually diminishing as larger metabolite datasets became available. In contrast, a peptide-pretrained single-task RT model showed performance comparable to the baseline, indicating that the observed gains arise primarily from multi-task molecular property learning rather than peptide pretraining alone. These findings demonstrate that multi-task transfer learning provides an effective and scalable strategy for improving RT prediction in metabolomics, particularly when experimental training data are limited. AVAILABILITY: Freely available on https://github.com/uchealex/CHEMBEDDING.
Uchenna Alex Anyaegbunam, David Teschner, Thierry Schmidlin, Andreas Hildebrandt 0001, Johannes U. Mayer, Maximilian Sprang, Miguel A. Andrade-Navarro
Bioinform.3