arXiv subjects

Ayush Noori

Publications and source records attributed to Ayush Noori.

At least 19 recordsLinked to original sources

arXiv2026

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 constraints, 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 190,939 nodes across 10 entity types, 21,818,752 edges across 27 edge types, and 67,070,490 property instances encoding 109,665,797 values across 145 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. 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.

cs.AI↗

arXiv2026

ToolUniverse: An open platform for democratizing AI scientists

AI scientists are emerging computational systems that serve as collaborative partners in discovery. These systems remain difficult to build because they are bespoke, tied to rigid workflows, and lack shared environments that unify tools, data, and analyses into a common ecosystem. We present ToolUniverse, an open platform for building AI scientists from any language or reasoning model across open- and closed-weight models. ToolUniverse standardizes how AI scientists identify and call tools through an AI-tool interaction standard, in which every tool declares its purpose in natural language, a typed schema for its inputs and outputs, and a backend-agnostic invocation format, and applies that standard to more than 2,700 scientific tools and over 130 research skills spanning machine learning models, datasets, APIs, and scientific packages for data analysis, knowledge retrieval, and experimental design. It automatically refines tool interfaces for correct use by AI scientists, generates new tools from natural language descriptions, iteratively optimizes tool specifications, and composes tools into agentic workflows. In case studies, ToolUniverse was used to create AI scientists that carried out end-to-end analyses in target assessment, chemical strategy, and clinical-trial safety. The open-source ToolUniverse is available at https://aiscientist.tools.

cs.AI↗

arXiv2026

An AI agent for treatment reasoning over a biomedical tool universe

Treatment reasoning underpins every therapeutic decision, integrating disease context, comorbidities, medications, contraindications, and evolving biomedical knowledge to select an appropriate therapy. It is inherently iterative: candidates are weighed against many constraints, revised as evidence emerges, and grounded in verifiable sources. Here we introduce ATHENA-R1, an AI agent for treatment reasoning across all FDA approved drugs since 1939, trained by reinforcement learning over a universe of 212 biomedical tools. At each step it identifies missing information, selects and runs relevant tools, and incorporates the evidence. To train it without human-annotated traces, we build a two-level self-learning framework: multi-agent systems construct the tools, tasks, and reasoning trajectories for supervised fine-tuning, then reinforcement learning with scientific feedback rewards reasoning quality (evidence gathering, grounded tool use, logical non-redundancy). Across five benchmarks of 3,168 drug reasoning tasks and 456 patient treatment cases, ATHENA-R1 outperforms language models and tool-use systems, reaching 94.7% accuracy on open-ended drug reasoning and 82.9% on treatment reasoning, 17.8 and 10.7 points above GPT-5. In blinded evaluations by experts from 28 rare disease organizations, it is preferred over reference models on all criteria, and physicians rated it favorably on complex hospitalized cardiovascular and infectious-disease cases. Adverse-event hypotheses it generated, tested in electronic health records from 5.4 million patients, reached adjusted odds ratios of 1.48-1.84, with no elevation among negative controls. Because it requires knowing what evidence to seek before concluding, treatment reasoning has long been hard for AI; we show it can be reframed as a learnable process of iterative evidence gathering that reinforcement learning can train AI to perform.

cs.AI↗

arXiv2026

BioMedArena: An Open-source Toolkit for Building and Evaluating Biomedical Deep Research Agents

Reproducing and comparing deep research agents today is hard: the same backbone evaluated on the same benchmark can report different accuracies across papers because the harness and tool registry differ, and integrating a new model into a comparable evaluation surface costs weeks of model-specific engineering. These are symptoms of a broader reproducibility problem in deep research agent research. Here, we introduce BioMedArena, an open-source toolkit that addresses this reproducibility gap and provides an arena for comparing deep research agents under a shared evaluation environment. BioMedArena decouples six layers of biomedical agent evaluation -- benchmark loading, tool exposure, tool selection, harness mode, context management, and scoring -- and exposes 166 biomedical benchmarks and 75 biomedical tools across 9 functional families. Adding a new model, benchmark, or tool can be accomplished with a few-line provider adapter. Beyond evaluation infrastructure, BioMedArena ships a library of high-quality reference components: 6 agent harnesses (including our proposed Mutual-Evolve) and 6 context-management strategies, any of which can be equipped on any backbone. Equipping these components substantially improves all 12 backbones; on each of 8 representative biomedical benchmarks, the best equipped backbone surpasses prior state-of-the-art (SOTA), by 15.01 percentage points on average. The toolkit, configurations, and per-task traces are available at https://github.com/AI-in-Health/BioMedArena.

cs.AI↗

arXiv2026

A global log for medical AI

Modern computer systems rely on syslog, a universal protocol that records critical events across heterogeneous infrastructure. Medicine's rapidly growing AI stack has no equivalent. As medicine deploys AI tools at scale, there is no standard way to record how, when, by whom, and for whom these models are used. Without such records, it is difficult to measure real-world performance and outcomes, detect adverse events, or identify bias and dataset drift. Here we introduce MedLog, a protocol for event-level logging of medical AI. Each time an AI model interacts with a human, another algorithm, or an automated workflow, MedLog creates a record. Each record contains nine core fields: header, model, user, target, inputs, artifacts, outputs, outcomes, and feedback. We apply MedLog across four deployments in the US, Switzerland, and Vietnam: ICU deterioration prediction, tetanus progression monitoring from wearable signals, automated sepsis quality reporting, and patient attendance prediction. MedLog records capture model behavior, workflow interactions, and downstream outcomes, including AI performance degradation during severe weather events in patient attendance prediction and increased laboratory testing after ICU deterioration alerts. MedLog limits the data footprint through risk-based sampling, lifecycle-aware retention policies, and write-behind caching, enabling deployment in low-resource settings. It also supports detailed traces for complex, agentic, or multi-stage workflows, creating a foundation for continuous monitoring, auditing, and improvement of medical AI.

cs.AI↗

arXiv2026

What Does the AI Doctor Value? Auditing Pluralism in the Clinical Ethics of Language Models

Medicine is inherently pluralistic. Principles such as autonomy, beneficence, nonmaleficence, and justice routinely conflict, and such ethical dilemmas often sharply divide reasonable physicians. Good clinical practice navigates these tensions in concert with each patient's values rather than imposing a single ethical stance. The ethical values that large language models bring to medical advice, however, have not been systematically examined. We present a framework for auditing value pluralism in medical AI, comprising a benchmark of clinician-verified dilemmas and an attribution method that recovers value priorities directly from decisions. The ecosystem of frontier models spans physician-level value heterogeneity, and models discuss competing values in their reasoning (Overton pluralism) before committing to a decision. However, individual model decisions are near-deterministic across repeated sampling and semantic variations, failing to reproduce the distributional pluralism of the physician panel. Across benchmark cases, these consistent decisions reflect committed, systematic value preferences. While most model priorities fall within the natural range of inter-physician variation, some significantly underweight patient autonomy. A single LLM deployed without regard for its value priorities could amplify those priorities at scale to every patient it serves. Without explicit efforts to balance ethical perspectives with one or multiple models, these tools risk replacing clinical pluralism with a deployment monoculture.

cs.AI↗

arXiv2026

Autonomous Knowledge Graph Exploration with Adaptive Breadth-Depth Retrieval

Retrieving evidence for language model queries from knowledge graphs requires balancing broad search across the graph with multi-hop traversal to follow relational links. Similarity-based retrievers provide coverage but remain shallow, whereas traversal-based methods rely on selecting seed nodes to start exploration, which can fail when queries span multiple entities and relations. We introduce ARK: Adaptive Retriever of Knowledge, a tool-using KG retriever that gives a language model control over this breadth-depth tradeoff using a two-operation toolset: global lexical search over node descriptors and one-hop neighborhood exploration that composes into multi-hop traversal. ARK alternates between breadth-oriented discovery and depth-oriented expansion without depending on a fragile seed selection, a pre-set hop depth, or requiring retrieval training. ARK adapts tool use to queries, using global search for language-heavy queries and neighborhood exploration for relation-heavy queries. On STaRK, ARK reaches 59.1% average Hit@1 and 67.4 average MRR, improving average Hit@1 by up to 31.4% and average MRR by up to 28.0% over retrieval-based and agent-based training-free methods. Finally, we distill ARK's tool-use trajectories from a large teacher into an 8B model via label-free imitation, improving Hit@1 by +7.0, +26.6, and +13.5 absolute points over the base 8B model on AMAZON, MAG, and PRIME datasets, respectively, while retaining up to 98.5% of the teacher's Hit@1 rate.

cs.AI↗

arXiv2025

Graph AI generates neurological hypotheses validated in molecular, organoid, and clinical systems

Neurological diseases are the leading global cause of disability, yet most lack disease-modifying treatments. We present PROTON, a heterogeneous graph transformer that generates testable hypotheses across molecular, organoid, and clinical systems. To evaluate PROTON, we apply it to Parkinson's disease (PD), bipolar disorder (BD), and Alzheimer's disease (AD). In PD, PROTON linked genetic risk loci to genes essential for dopaminergic neuron survival and predicted pesticides toxic to patient-derived neurons, including the insecticide endosulfan, which ranked within the top 1.29% of predictions. In silico screens performed by PROTON reproduced six genome-wide $α$-synuclein experiments, including a split-ubiquitin yeast two-hybrid system (normalized enrichment score [NES] = 2.30, FDR-adjusted $p < 1 \times 10^{-4}$), an ascorbate peroxidase proximity labeling assay (NES = 2.16, FDR $< 1 \times 10^{-4}$), and a high-depth targeted exome sequencing study in 496 synucleinopathy patients (NES = 2.13, FDR $< 1 \times 10^{-4}$). In BD, PROTON predicted calcitriol as a candidate drug that reversed proteomic alterations observed in cortical organoids derived from BD patients. In AD, we evaluated PROTON predictions in health records from $n = 610,524$ patients at Mass General Brigham, confirming that five PROTON-predicted drugs were associated with reduced seven-year dementia risk (minimum hazard ratio = 0.63, 95% CI: 0.53-0.75, $p < 1 \times 10^{-7}$). PROTON generated neurological hypotheses that were evaluated across molecular, organoid, and clinical systems, defining a path for AI-driven discovery in neurological disease.

q-bio.QM↗

arXiv2025

KnowGuard: Knowledge-Driven Abstention for Multi-Round Clinical Reasoning

In clinical practice, physicians refrain from making decisions when patient information is insufficient. This behavior, known as abstention, is a critical safety mechanism preventing potentially harmful misdiagnoses. Recent investigations have reported the application of large language models (LLMs) in medical scenarios. However, existing LLMs struggle with the abstentions, frequently providing overconfident responses despite incomplete information. This limitation stems from conventional abstention methods relying solely on model self-assessments, which lack systematic strategies to identify knowledge boundaries with external medical evidences. To address this, we propose \textbf{KnowGuard}, a novel \textit{investigate-before-abstain} paradigm that integrates systematic knowledge graph exploration for clinical decision-making. Our approach consists of two key stages operating on a shared contextualized evidence pool: 1) an evidence discovery stage that systematically explores the medical knowledge space through graph expansion and direct retrieval, and 2) an evidence evaluation stage that ranks evidence using multiple factors to adapt exploration based on patient context and conversation history. This two-stage approach enables systematic knowledge graph exploration, allowing models to trace structured reasoning paths and recognize insufficient medical evidence. We evaluate our abstention approach using open-ended multi-round clinical benchmarks that mimic realistic diagnostic scenarios, assessing abstention quality through accuracy-efficiency trade-offs beyond existing closed-form evaluations. Experimental evidences clearly demonstrate that KnowGuard outperforms state-of-the-art abstention approaches, improving diagnostic accuracy by 3.93\% while reducing unnecessary interaction by 7.27 turns on average.

cs.CL↗

arXiv2025

TxAgent: An AI Agent for Therapeutic Reasoning Across a Universe of Tools

Precision therapeutics require multimodal adaptive models that generate personalized treatment recommendations. We introduce TxAgent, an AI agent that leverages multi-step reasoning and real-time biomedical knowledge retrieval across a toolbox of 211 tools to analyze drug interactions, contraindications, and patient-specific treatment strategies. TxAgent evaluates how drugs interact at molecular, pharmacokinetic, and clinical levels, identifies contraindications based on patient comorbidities and concurrent medications, and tailors treatment strategies to individual patient characteristics. It retrieves and synthesizes evidence from multiple biomedical sources, assesses interactions between drugs and patient conditions, and refines treatment recommendations through iterative reasoning. It selects tools based on task objectives and executes structured function calls to solve therapeutic tasks that require clinical reasoning and cross-source validation. The ToolUniverse consolidates 211 tools from trusted sources, including all US FDA-approved drugs since 1939 and validated clinical insights from Open Targets. TxAgent outperforms leading LLMs, tool-use models, and reasoning agents across five new benchmarks: DrugPC, BrandPC, GenericPC, TreatmentPC, and DescriptionPC, covering 3,168 drug reasoning tasks and 456 personalized treatment scenarios. It achieves 92.1% accuracy in open-ended drug reasoning tasks, surpassing GPT-4o and outperforming DeepSeek-R1 (671B) in structured multi-step reasoning. TxAgent generalizes across drug name variants and descriptions. By integrating multi-step inference, real-time knowledge grounding, and tool-assisted decision-making, TxAgent ensures that treatment recommendations align with established clinical guidelines and real-world evidence, reducing the risk of adverse events and improving therapeutic decision-making.

cs.AI↗

arXiv2025

Recent Advances, Applications and Open Challenges in Machine Learning for Health: Reflections from Research Roundtables at ML4H 2024 Symposium

The fourth Machine Learning for Health (ML4H) symposium was held in person on December 15th and 16th, 2024, in the traditional, ancestral, and unceded territories of the Musqueam, Squamish, and Tsleil-Waututh Nations in Vancouver, British Columbia, Canada. The symposium included research roundtable sessions to foster discussions between participants and senior researchers on timely and relevant topics for the ML4H community. The organization of the research roundtables at the conference involved 13 senior and 27 junior chairs across 13 tables. Each roundtable session included an invited senior chair (with substantial experience in the field), junior chairs (responsible for facilitating the discussion), and attendees from diverse backgrounds with an interest in the session's topic.

cs.LG↗

arXiv2024

Multi Scale Graph Neural Network for Alzheimer's Disease

Alzheimer's disease (AD) is a complex, progressive neurodegenerative disorder characterized by extracellular A\b{eta} plaques, neurofibrillary tau tangles, glial activation, and neuronal degeneration, involving multiple cell types and pathways. Current models often overlook the cellular context of these pathways. To address this, we developed a multiscale graph neural network (GNN) model, ALZ PINNACLE, using brain omics data from donors spanning the entire aging to AD spectrum. ALZ PINNACLE is based on the PINNACLE GNN framework, which learns context-aware protein, cell type, and tissue representations within a unified latent space. ALZ PINNACLE was trained on 14,951 proteins, 206,850 protein interactions, 7 cell types, and 48 cell subtypes or states. After pretraining, we investigated the learned embedding of APOE, the largest genetic risk factor for AD, across different cell types. Notably, APOE embeddings showed high similarity in microglial, neuronal, and CD8 cells, suggesting a similar role of APOE in these cell types. Fine tuning the model on AD risk genes revealed cell type contexts predictive of the role of APOE in AD. Our results suggest that ALZ PINNACLE may provide a valuable framework for uncovering novel insights into AD neurobiology.

cs.LG↗

arXiv2024

Empowering Biomedical Discovery with AI Agents

We envision "AI scientists" as systems capable of skeptical learning and reasoning that empower biomedical research through collaborative agents that integrate AI models and biomedical tools with experimental platforms. Rather than taking humans out of the discovery process, biomedical AI agents combine human creativity and expertise with AI's ability to analyze large datasets, navigate hypothesis spaces, and execute repetitive tasks. AI agents are poised to be proficient in various tasks, planning discovery workflows and performing self-assessment to identify and mitigate gaps in their knowledge. These agents use large language models and generative models to feature structured memory for continual learning and use machine learning tools to incorporate scientific knowledge, biological principles, and theories. AI agents can impact areas ranging from virtual cell simulation, programmable control of phenotypes, and the design of cellular circuits to developing new therapies.

cs.AI↗

arXiv2024

Multi-objective generative AI for designing novel brain-targeting small molecules

The strict selectivity of the blood-brain barrier (BBB) represents one of the most formidable challenges to successful central nervous system (CNS) drug delivery. Computational methods to generate BBB permeable drugs in silico may be valuable tools in the CNS drug design pipeline. However, in real-world applications, BBB penetration alone is insufficient; rather, after transiting the BBB, molecules must bind to a specific target or receptor in the brain and must also be safe and non-toxic. To discover small molecules that concurrently satisfy these constraints, we use multi-objective generative AI to synthesize drug-like BBB-permeable small molecules. Specifically, we computationally synthesize molecules with predicted binding affinity against dopamine receptor D2, the primary target for many clinically effective antipsychotic drugs. After training several graph neural network-based property predictors, we adapt SyntheMol (Swanson et al., 2024), a recently developed Monte Carlo Tree Search-based algorithm for antibiotic design, to perform a multi-objective guided traversal over an easily synthesizable molecular space. We design a library of 26,581 novel and diverse small molecules containing hits with high predicted BBB permeability and favorable predicted safety and toxicity profiles, and that could readily be synthesized for experimental validation in the wet lab. We also validate top scoring molecules with molecular docking simulation against the D2 receptor and demonstrate predicted binding affinity on par with risperidone, a clinically prescribed D2-targeting antipsychotic. In the future, the SyntheMol-based computational approach described here may enable the discovery of novel neurotherapeutics for currently intractable disorders of the CNS.

q-bio.BM↗

arXiv2023

Graph AI in Medicine

In clinical artificial intelligence (AI), graph representation learning, mainly through graph neural networks (GNNs), stands out for its capability to capture intricate relationships within structured clinical datasets. With diverse data -- from patient records to imaging -- GNNs process data holistically by viewing modalities as nodes interconnected by their relationships. Graph AI facilitates model transfer across clinical tasks, enabling models to generalize across patient populations without additional parameters or minimal re-training. However, the importance of human-centered design and model interpretability in clinical decision-making cannot be overstated. Since graph AI models capture information through localized neural transformations defined on graph relationships, they offer both an opportunity and a challenge in elucidating model rationale. Knowledge graphs can enhance interpretability by aligning model-driven insights with medical knowledge. Emerging graph models integrate diverse data modalities through pre-training, facilitate interactive feedback loops, and foster human-AI collaboration, paving the way to clinically meaningful predictions.

cs.LG↗

arXiv2023

Multimodal learning with graphs

Artificial intelligence for graphs has achieved remarkable success in modeling complex systems, ranging from dynamic networks in biology to interacting particle systems in physics. However, the increasingly heterogeneous graph datasets call for multimodal methods that can combine different inductive biases: the set of assumptions that algorithms use to make predictions for inputs they have not encountered during training. Learning on multimodal datasets presents fundamental challenges because the inductive biases can vary by data modality and graphs might not be explicitly given in the input. To address these challenges, multimodal graph AI methods combine different modalities while leveraging cross-modal dependencies using graphs. Diverse datasets are combined using graphs and fed into sophisticated multimodal architectures, specified as image-intensive, knowledge-grounded and language-intensive models. Using this categorization, we introduce a blueprint for multimodal graph learning, use it to study existing methods and provide guidelines to design new models.

cs.LG↗

arXiv2022

NeuraHealth: An Automated Screening Pipeline to Detect Undiagnosed Cognitive Impairment in Electronic Health Records with Deep Learning and Natural Language Processing

Dementia related cognitive impairment (CI) is a neurodegenerative disorder, affecting over 55 million people worldwide and growing rapidly at the rate of one new case every 3 seconds. 75% cases go undiagnosed globally with up to 90% in low-and-middle-income countries, leading to an estimated annual worldwide cost of USD 1.3 trillion, forecasted to reach 2.8 trillion by 2030. With no cure, a recurring failure of clinical trials, and a lack of early diagnosis, the mortality rate is 100%. Information in electronic health records (EHR) can provide vital clues for early detection of CI, but a manual review by experts is tedious and error prone. Several computational methods have been proposed, however, they lack an enhanced understanding of the linguistic context in complex language structures of EHR. Therefore, I propose a novel and more accurate framework, NeuraHealth, to identify patients who had no earlier diagnosis. In NeuraHealth, using patient EHR from Mass General Brigham BioBank, I fine-tuned a bi-directional attention-based deep learning natural language processing model to classify sequences. The sequence predictions were used to generate structured features as input for a patient level regularized logistic regression model. This two-step framework creates high dimensionality, outperforming all existing state-of-the-art computational methods as well as clinical methods. Further, I integrate the models into a real-world product, a web app, to create an automated EHR screening pipeline for scalable and high-speed discovery of undetected CI in EHR, making early diagnosis viable in medical facilities and in regions with scarce health services.

cs.CL↗

arXiv2021

Using Deep Learning to Identify Patients with Cognitive Impairment in Electronic Health Records

Dementia is a neurodegenerative disorder that causes cognitive decline and affects more than 50 million people worldwide. Dementia is under-diagnosed by healthcare professionals - only one in four people who suffer from dementia are diagnosed. Even when a diagnosis is made, it may not be entered as a structured International Classification of Diseases (ICD) diagnosis code in a patient's charts. Information relevant to cognitive impairment (CI) is often found within electronic health records (EHR), but manual review of clinician notes by experts is both time consuming and often prone to errors. Automated mining of these notes presents an opportunity to label patients with cognitive impairment in EHR data. We developed natural language processing (NLP) tools to identify patients with cognitive impairment and demonstrate that linguistic context enhances performance for the cognitive impairment classification task. We fine-tuned our attention based deep learning model, which can learn from complex language structures, and substantially improved accuracy (0.93) relative to a baseline NLP model (0.84). Further, we show that deep learning NLP can successfully identify dementia patients without dementia-related ICD codes or medications.

cs.CL↗