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Maryam Astero

dblp:374/4326 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2026
0000-0003-4829-7627ORCID · reported

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

Applied, interdisciplinary, general and emerging computing · 1 · 1 first-author · 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 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › molecular informatics › cheminformatics
atom mapping
1.012026
A cross-attentive multi-task graph learning framework for chemical reaction modeling · Bioinform. 2026
Bioinformatics and computational biology › molecular informatics
cheminformatics
1.012026
A cross-attentive multi-task graph learning framework for chemical reaction modeling · Bioinform. 2026

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

multi-task learning · 1.0graph neural network · 1.0cross-attention · 1.0
YearPublicationVenuePosition
2026 A cross-attentive multi-task graph learning framework for chemical reaction modeling
abstract
Motivation: Understanding chemical reactions requires bridging fine-grained molecular edits with broader semantic context.Reaction mechanisms are determined not only by local atom-bond transformations but also by the global reaction class.However, most existing approaches treat these tasks separately or rely on external atom-mapping tools, introducing noise and limiting end-to-end learnability.We introduce MARCC (Mapping-Assisted Reaction Center and Classification), a multi-task graph neural network that jointly predicts atom mappings, reaction centers, and reaction classes within a unified architecture.Results: MARCC integrates three key innovations: (i) a mapping-guided cross-attention mechanism that aligns reactants and products for local edit detection, (ii) a dual-graph design that explicitly reasons about bond-level transformations, and (iii) pooled product embeddings for global reaction classification.On the USPTO-50K benchmark, MARCC achieves state-of-the-art results when trained with both reactants and products, including 98.2% atom mapping accuracy, 99.1% Top-1 edit localization accuracy, and 97.2% reaction classification accuracy.Even under the products-only setting, MARCC delivers competitive performance comparable to specialized baselines.Ablation studies confirm the value of mapping-guided attention and multi-task supervision, which enhance both predictive accuracy and interpretability.By unifying atom-level alignment, local reactivity, and global classification, MARCC provides a structured and interpretable framework for reaction understanding.Beyond benchmarks, MARCC has the potential to support applications in reaction annotation, template discovery, and mechanism inference; with additional domain-specific modeling and data, it could be extended to biochemical domains such as enzyme-catalyzed transformations and metabolic pathway modeling.
Maryam Astero, Anchen Li, Elena Casiraghi, Juho Rousu
Bioinform.1