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Sam Rodriques

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2 published item(s)

preprint2026arXiv

OptimusKG: Unifying biomedical knowledge in a modern multimodal graph

Biomedical knowledge graphs (KGs) are widely used in the life sciences, yet many are derived from unstructured documents and therefore lack schema-level constrains, whereas graphs assembled from structured resources are difficult to harmonize into a unified representation. We present OptimusKG, a multimodal biomedical labeled property graph (LPG) built from structured and semi-structured resources to preserve factual, type-specific metadata across molecular, anatomical, clinical, and environmental domains. OptimusKG contains 190,531 nodes across 10 entity types, 21,813,816 edges across 26 relation types, and 67,249,863 property instances encoding 110,276,843 values across 150 distinct property keys, derived from 18 ontologies and controlled vocabularies. The graph enforces a top-level schema for nodes and edges and retains granular, type-specific properties, cross-references, and provenance across molecular, anatomical, clinical, and environmental domains. We assessed the validity of OptimusKG by evaluating whether graph relationships are supported by evidence from the scientific literature using a multimodal agent, PaperQA3. PaperQA3 identified supporting evidence for 70.0% of sampled edges, whereas 83.4% of sampled false edges received no supporting evidence. Edges without literature support were concentrated in associations derived from experimental and functional genomics resources, suggesting that OptimusKG captures biomedical knowledge that may precede synthesis in the scientific literature. OptimusKG is distributed as Apache Parquet files, providing a standardized resource for graph-based machine learning, knowledge-grounded retrieval with large language models, and biomedical discovery use cases such as hypothesis generation.

preprint2012arXiv

Multipartite Quantum Entanglement Evolution in Photosynthetic Complexes

We investigate the evolution of entanglement in the Fenna-Matthew-Olson (FMO) complex based on simulations using the scaled hierarchy equation of motion (HEOM) approach. We examine the role of multipartite entanglement in the FMO complex by direct computation of the convex roof optimization for a number of measures, including some that have not been previously evaluated. We also consider the role of monogamy of entanglement in these simulations. We utilize the fact that the monogamy bounds are saturated in the single exciton subspace. This enables us to compute more measures of entanglement exactly and also to validate the evaluation of the convex roof. We then use direct computation of the convex roof to evaluate measures that are not determined by monogamy. This approach provides a more complete account of the entanglement in these systems than has been available to date. Our results support the hypothesis that multipartite entanglement is maximum primary along the two distinct electronic energy transfer pathways.