arXiv Machine Learning

The Language of Elution: Autoregressive Prediction of the Next Feature in Untargeted LC-HRMS Lipidomics

arXiv:2606. 05225v1 Announce Type: cross Abstract: Untargeted liquid chromatography-high-resolution mass spectrometry (LC-HRMS) detects thousands of molecular features per sample, yet only 2-20% receive confident structural annotations.

arXiv Machine Learning

Jul 21

A multiverse-consensus pipeline for reproducible feature selection in untargeted LC-MS metabolomics

arXiv:2607. 17345v1 Announce Type: new Abstract: Background: Untargeted LC-MS metabolomics requires a long chain of preprocessing decisions, each with several equally defensible options.

By Mohammed Saeed Al-Huraibi, Ihsan Yozgat, Ahmet Kaplan

arXiv Machine Learning

Jul 28

MS-GPT: Rethinking MS/MS De Novo Structure Elucidation as Spectrum-Induced Posterior Querying of a Molecule-Language Model

arXiv:2607. 23607v1 Announce Type: new Abstract: Molecular structure elucidation from tandem mass spectra (MS/MS) is a central inverse problem in analytical chemistry.

By Xin Zhao, Yumin Liu, Zhuo Li, Weichu Zheng, Feng Zhu, Xiaokang Yang, Yaohui Jin, Yanyan Xu

llms fine-tuning safety

arXiv Machine Learning

Jul 7

MARLIN: De Novo Molecular Structure Elucidation from Tandem Mass Spectra without a Ground-Truth Formula

arXiv:2607. 04774v1 Announce Type: new Abstract: Untargeted tandem mass spectrometry (MS/MS) detects thousands of small molecules per biological sample, yet most go unidentified because they are absent from spectral libraries.

By Xujun Che, Xiuxia Du, Depeng Xu

llms diffusion benchmarks

arXiv AI

Jun 15

FlexMS: A Unified Public Benchmark for Molecule Tandem Mass Spectrum Prediction

arXiv:2602. 22822v3 Announce Type: replace Abstract: Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice.

By Yunhua Zhong, Yixuan Tang, Yifan Li, Pan Liu, Zhiwen Yang, Jie Yang, Jun Xia

benchmarks

arXiv Machine Learning

Jul 16

Screening of Biosecurity Features in Metagenomic Data with Evo 2 Probes

arXiv:2607. 14070v1 Announce Type: cross Abstract: Genomic foundation models such as Evo 2 learn rich sequence representations, but their value for biosecurity screening is largely unexplored.

By Jeremy Guntoro, Alexander Dack, Dylan Danno, Michaela Jan\v{c}ovi\v{c}ov\'a, Kri\v{z}an Jurinovi\'c, Vanessa Smilansky

rag fine-tuning

arXiv Machine Learning

Jul 21

GeneSpeak-FP: Target and Compound Retrieval from Observed Cell-Level Perturbation Signatures

arXiv:2607. 17671v1 Announce Type: new Abstract: Large-scale single-cell perturbation atlases make it possible to ask an inverse question: given an observed transcriptional response, which annotated targets and compounds in a fixed library are most consistent with that response?

By Kseniia Vaniushkina, Jeongmin Lim, Jinyong Park

llms rag safety

arXiv Machine Learning

Jun 11

MemNovo: Look Back at the Spectrum for Balanced De Novo Peptide Sequencing from Mass Spectrometry

arXiv:2606. 11868v1 Announce Type: new Abstract: De novo peptide sequencing from tandem mass spectrometry is pivotal in proteomics, enabling identification of novel peptides without reference databases.

By Dongxin Lyu, Jingbo Zhou, Hongxin Xiang, Yuqiang Li, Jun Xia

llms benchmarks

arXiv Machine Learning

Jun 19

MassSpecGym in the Wild: Uncovering and Correcting Evaluation Pitfalls in AI-Driven Molecule Discovery

arXiv:2606. 19624v1 Announce Type: new Abstract: Reliable benchmarking is critical for developing machine learning models for tandem mass spectrometry (MS/MS) based molecule discovery.

By Hongxuan Liu, Roman Bushuiev, Ivy Lightheart, Mrunali Manjrekar, Anton Bushuiev, Magdalena Lederbauer, Filip Jozefov, Yinkai Wang, Soha Hassoun, Josef Sivic, James Taylor, Runzhong Wang, David Healey, Tom\'a\v{s} Pluskal, Connor W. Coley

benchmarks

arXiv Machine Learning

6d ago

Large-scale AI-Ready Data for Anti-Cancer Drug Response Modeling

arXiv:2608. 11444v1 Announce Type: cross Abstract: Drug response prediction (DRP) models are an active area of research in pharmacogenomics, with growing potential to accelerate the identification of effective anticancer drugs.

By Vincent Lavelle, Yitan Zhu, Kaitlyn Marlor, Thomas Brettin, Rick Stevens

benchmarks

arXiv Machine Learning

Aug 4

SIGMA: Semantic Identifier Grouping for Molecular Autoregression

arXiv:2603. 25062v2 Announce Type: replace Abstract: Autoregressive molecular models assign probability to molecular serializations even though chemical identity is invariant to serialization.

By Xinyu Wang, Fei Dou, Jinbo Bi, Minghu Song

benchmarks safety

arXiv Machine Learning

Jun 9

Do Larger Models Really Win in Drug Discovery? A Benchmark Assessment of Model Scaling in AI-Driven Molecular Property and Activity Prediction

arXiv:2604. 26498v3 Announce Type: replace Abstract: The rapid growth of molecular foundation models and large language models (LLMs) has encouraged a scale centred view of AI in drug discovery, in which larger pretrained models are expected to supersede compact cheminformatics models.

By Jinjiang Guo, Sheng Ding

llms benchmarks safety

arXiv Machine Learning

Aug 4

LLM-Guided Retrieval for Prediction of Molecular Perturbation Responses

arXiv:2608. 01734v1 Announce Type: new Abstract: Predicting transcriptomic responses to small-molecule perturbations across cell lines is central to drug discovery, but exhaustive profiling of drug-cell combinations is infeasible.

By Betty Xiong, Jan-Christian Huetter, Gabriele Scalia, Tommaso Biancalani, Sepideh Maleki

llms

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