arXiv subjects

Louis-Félix Nothias

Publications and source records attributed to Louis-Félix Nothias.

4 recordsLinked to original sources

arXiv2026

MetaboT: An LLM-based Multi-Agent Frameworkfor Interactive Analysis of Mass SpectrometryMetabolomics Knowledge Graphs

Mass spectrometry-based metabolomics generates complex, high-dimensional data that holds vast potential for biological discovery but remains difficult to integrate and interpret. Knowledge graphs (KGs) unify this heterogeneous information by representing spectra, annotations, taxa, chemical classes, and biological activities as a single interoperable network; however, their practical use is limited by the steep learning curve of corresponding specialized representation and query languages. Here we introduce MetaboT, an open-source multi-agent Large Language Model (LLM) framework that translates natural-language questions into executable SPARQL queries over metabolomics knowledge graphs. MetaboT mitigates the hallucination and schema-compliance limitations of single-model approaches through a modular architecture in which specialised agents handle scope validation, entity resolution against authoritative resources, schema-aware query generation, iterative refinement, and result interpretation. We validated MetaboT on the Experimental Natural Products Knowledge Graph (ENPKG), using an expert-authored benchmark of natural-language questions paired with reference SPARQL queries, and demonstrate its ability to answer complex questions about plant--metabolite relationships and biological activities. MetaboT lowers the technical barrier for metabolomics researchers and enables semantic data mining without specialised programming expertise.

cs.AI↗

arXiv2026

MetaboKG: An Analysis-centric Knowledge Graph Framework for Untargeted Metabolomics

Untargeted metabolomics generates large volumes of tandem mass spectrometry (MS/MS) data and computational annotations that can reveal molecular mechanisms across organisms and environments. Public reuse has improved through harmonized repository metadata and access infrastructures such as Pan-ReDU, and through metabolomics knowledge graphs such as ENPKG and METRIN-KG. Yet the analytical layer remains fragmented: spectra, features, workflow outputs, annotations, confidence evidence, and contextual metadata are still scattered across repositories and tabular artifacts. We present MetaboKG, an analysis-centric knowledge graph framework for engineering reusable metabolomics knowledge from public repositories, metadata, and GNPS molecular network results. MetaboKG contributes a transformation workflow that preserves links between repository exports, analytical files, spectra, features, and annotation results; a semantic model grounded in PROV-O and SIO and aligned with the Mass Spectrometry ontology (MS), ChEBI, NCBITaxon, ENVO, and NCIT to represent provenance, analytical evidence, metadata attributes, and controlled vocabulary terms; and a Universal Annotation Identifier strategy extending the Universal Spectrum Identifier (USI) with workflow-specific components for late binding, incremental ingestion, and post hoc linkage across analyses. We demonstrate MetaboKG at the public-repository scale on 680 GNPS molecular networking results and evaluate it through competency questions covering biochemical enrichment, environmental specificity, and cross instrument analytical variation. Results show that graph-based integration supports traceable annotation reuse and reproducible SPARQL exploration of biochemical relationships that remain fragmented across repository-native resources.

cs.DB↗

arXiv2026

Mimosa Framework: Toward Evolving Multi-Agent Systems for Scientific Research

Current Autonomous Scientific Research (ASR) systems, despite leveraging large language models (LLMs) and agentic architectures, remain constrained by fixed workflows and toolsets that prevent adaptation to evolving tasks and environments. We introduce Mimosa, an evolving multi-agent framework that automatically synthesizes task-specific multi-agent workflows and iteratively refines them through experimental feedback. Mimosa leverages the Model Context Protocol (MCP) for dynamic tool discovery, generates workflow topologies via a meta-orchestrator, executes subtasks through code-generating agents that invoke available tools and scientific software libraries, and scores executions with an LLM-based judge whose feedback drives workflow refinement. On ScienceAgentBench, Mimosa achieves a success rate of 43.1% with DeepSeek-V3.2, surpassing both single-agent baselines and static multi-agent configurations. Our results further reveal that models respond heterogeneously to multi-agent decomposition and iterative learning, indicating that the benefits of workflow evolution depend on the capabilities of the underlying execution model. Beyond these benchmarks, Mimosa modular architecture and tool-agnostic design make it readily extensible, and its fully logged execution traces and archived workflows support auditability by preserving every analytical step for inspection and potential replication. Combined with domain-expert guidance, the framework has the potential to automate a broad range of computationally accessible scientific tasks across disciplines. Released as a fully open-source platform, Mimosa aims to provide an open foundation for community-driven ASR.

cs.AI↗

arXiv2025

Q${}^2$Forge: Minting Competency Questions and SPARQL Queries for Question-Answering Over Knowledge Graphs

The SPARQL query language is the standard method to access knowledge graphs (KGs). However, formulating SPARQL queries is a significant challenge for non-expert users, and remains time-consuming for the experienced ones. Best practices recommend to document KGs with competency questions and example queries to contextualise the knowledge they contain and illustrate their potential applications. In practice, however, this is either not the case or the examples are provided in limited numbers. Large Language Models (LLMs) are being used in conversational agents and are proving to be an attractive solution with a wide range of applications, from simple question-answering about common knowledge to generating code in a targeted programming language. However, training and testing these models to produce high quality SPARQL queries from natural language questions requires substantial datasets of question-query pairs. In this paper, we present Q${}^2$Forge that addresses the challenge of generating new competency questions for a KG and corresponding SPARQL queries. It iteratively validates those queries with human feedback and LLM as a judge. Q${}^2$Forge is open source, generic, extensible and modular, meaning that the different modules of the application (CQ generation, query generation and query refinement) can be used separately, as an integrated pipeline, or replaced by alternative services. The result is a complete pipeline from competency question formulation to query evaluation, supporting the creation of reference query sets for any target KG.

cs.DB↗