1 citations · 1 across the 5 of their papers we have counts for
5 papers
NMR Elucidation as an Agentic Search Problem, Not a Modeling Problem
Irina Espejo Morales, Damon Hinz, Marvin Alberts +3
Structural elucidation from Nuclear Magnetic Resonance (NMR) data remains a fundamental bottleneck across chemistry, materials science, and biology. We demonstrate that an agentic…
Test-Time Tuned Language Models Enable End-to-end De Novo Molecular Structure Generation from MS/MS Spectra
Laura Mismetti, Marvin Alberts, Andreas Krause +1
Tandem Mass Spectrometry is a cornerstone technique for identifying unknown small molecules in fields such as metabolomics, natural product discovery and environmental analysis. Ho…
We Need Improved Data Curation and Attribution in AI for Scientific Discovery
Mara Graziani, Antonio Foncubierta, Dimitrios Christofidellis +5
As the interplay between human-generated and synthetic data evolves, new challenges arise in scientific discovery concerning the integrity of the data and the stability of the mode…
Interleaving Text and Number Embeddings to Solve Mathemathics Problems
Marvin Alberts, Gianmarco Gabrieli, Irina Espejo Morales
Integrating text and numbers effectively is a crucial step towards enhancing Large Language Models (LLMs) capabilities in assisting in scientific tasks. While most current approach…
Conformal Autoregressive Generation: Beam Search with Coverage Guarantees
Nicolas Deutschmann, Marvin Alberts, María Rodríguez Martínez
We introduce two new extensions to the beam search algorithm based on conformal predictions (CP) to produce sets of sequences with theoretical coverage guarantees. The first method…