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Tomas Pluskal

3 accepted papers

2026

One protein is all you need

ICLR 2026poster

Generalization beyond training data remains a central challenge in machine learning for biology. A common way to enhance generalization is self-supervised pre-training on large datasets. However, aiming to perform well on all possible proteins can limit a model’s capacity to excel on any specific on…

Cited by 0SourcecodeScholar
2024

Learning to design protein-protein interactions with enhanced generalization

ICLR 2024poster

Discovering mutations enhancing protein-protein interactions (PPIs) is critical for advancing biomedical research and developing improved therapeutics. While machine learning approaches have substantially advanced the field, they often struggle to generalize beyond training data in practical scenari…

Cited by 19SourcePDFScholar
2024

MassSpecGym: A benchmark for the discovery and identification of molecules

NeurIPS 2024spotlight

The discovery and identification of molecules in biological and environmental samples is crucial for advancing biomedical and chemical sciences. Tandem mass spectrometry (MS/MS) is the leading technique for high-throughput elucidation of molecular structures. However, decoding a molecular structure…