Rituparna Datta

Rituparna Datta, Zihan Guan, Baltazar Espinoza et al.

Epidemic modeling is essential for public health planning, yet traditional approaches rely on fixed model classes that require manual redesign as pathogens, policies, and scenario assumptions evolve. We introduce EPIAGENT, an agentic framework that automatically synthesizes, calibrates, verifies, and refines epidemiological simulators by modeling disease progression as an iterative program synthesis problem. A central design choice is an explicit epidemiological flow graph intermediate representation that links scenario specifications to model structure and enables strong, modular correctness checks before code is generated. Verified flow graphs are then compiled into mechanistic models supporting interpretable parameter learning under physical and epidemiological constraints. Evaluation on epidemiological scenario case studies demonstrates that EPIAGENT captures complex growth dynamics and produces epidemiologically consistent counterfactual projections across varying vaccination and immune escape assumptions. Our results show that the agentic feedback loop prevents degeneration and significantly accelerates convergence toward valid models by mimicking professional expert workflows.

Zihan Guan, Rituparna Datta, Mengxuan Hu et al.

Mechanistic models encode scientific knowledge about dynamical systems and are widely used in downstream scientific and policy applications. Recent work has explored LLM-based agentic frameworks to automatically construct mechanistic models from data; however, existing problem settings substantially oversimplify real-world conditions, leaving it unclear whether LLM-generated mechanistic models are reliable in practice. To address this gap, we introduce the Neural-Integrated Mechanistic Modeling (NIMM) evaluation framework, which evaluates LLM-generated mechanistic models under realistic settings with partial observations and diversified task objectives. Our evaluation reveals fundamental challenges in current baselines, ranging from model effectiveness to code-level correctness. Motivated by these findings, we design NIMMgen, an agentic framework for neural-integrated mechanistic modeling that enhances code correctness and practical validity through iterative refinement. Experiments across three datasets from diversified scientific domains demonstrate its strong performance. We also show that the learned mechanistic models support counterfactual intervention simulation.

Rituparna Datta, Methun Kamruzzaman, Eili Y. Klein et al.

The US Centers for Disease Control and Prevention (CDC), in 2019, designated Methicillin-resistant Staphylococcus aureus (MRSA) as a serious antimicrobial resistance threat. The risk of acquiring MRSA and suffering life-threatening consequences due to it remains especially high for hospitalized patients due to a unique combination of factors, including: co-morbid conditions, immuno suppression, antibiotic use, and risk of contact with contaminated hospital workers and equipment. In this paper, we present a novel generative probabilistic model, GenHAI, for modeling sequences of MRSA test results outcomes for patients during a single hospitalization. This model can be used to answer many important questions from the perspectives of hospital administrators for mitigating the risk of MRSA infections. Our model is based on the probabilistic programming paradigm, and can be used to approximately answer a variety of predictive, causal, and counterfactual questions. We demonstrate the efficacy of our model by comparing it against discriminative and generative machine learning models using two real-world datasets.

Rituparna Datta, Jiaming Cui, Gregory R. Madden et al.

Methicillin-resistant Staphylococcus aureus (MRSA) is a critical public health threat within hospitals as well as long-term care facilities. Better understanding of MRSA risks, evaluation of interventions and forecasting MRSA rates are important public health problems. Existing forecasting models rely on statistical or neural network approaches, which lack epidemiological interpretability, and have limited performance. Mechanistic epidemic models are difficult to calibrate and limited in incorporating diverse datasets. We present CALYPSO, a hybrid framework that integrates neural networks with mechanistic metapopulation models to capture the spread dynamics of infectious diseases (i.e., MRSA) across healthcare and community settings. Our model leverages patient-level insurance claims, commuting data, and healthcare transfer patterns to learn region- and time-specific parameters governing MRSA spread. This enables accurate, interpretable forecasts at multiple spatial resolutions (county, healthcare facility, region, state) and supports counterfactual analyses of infection control policies and outbreak risks. We also show that CALYPSO improves statewide forecasting performance by over 4.5% compared to machine learning baselines, while also identifying high-risk regions and cost-effective strategies for allocating infection prevention resources.

Rituparna Datta, Nibir Chandra Mandal

Textual Attribute Graphs (TAGs) are critical for modeling complex networks like citation networks, but effective node classification remains challenging due to difficulties in integrating rich semantics from text with structural graph information. Existing methods often struggle with capturing nuanced domain-specific terminology, modeling long-range dependencies, adapting to temporal evolution, and scaling to massive datasets. To address these issues, we propose a novel framework that integrates TAPE (Text-Attributed Graph Representation Enhancement) with Graphormer. Our approach leverages a large language model (LLM), specifically ChatGPT, within the TAPE framework to generate semantically rich explanations from paper content, which are then fused into enhanced node representations. These embeddings are combined with structural features using a novel integration layer with learned attention weights. Graphormer's path-aware position encoding and multi-head attention mechanisms are employed to effectively capture long-range dependencies across the citation network. We demonstrate the efficacy of our framework on the challenging ogbn-arxiv dataset, achieving state-of-the-art performance with a classification accuracy of 0.772, significantly surpassing the best GCN baseline of 0.713. Our method also yields strong results in precision (0.671), recall (0.577), and F1-score (0.610). We validate our approach through comprehensive ablation studies that quantify the contribution of each component, demonstrating the synergy between semantic and structural information. Our framework provides a scalable and robust solution for node classification in dynamic TAGs, offering a promising direction for future research in knowledge systems and scientific discovery.

Rituparna Datta, Jiaming Cui, Zihan Guan et al.

Accurate prediction of clinical outcomes using Electronic Health Records (EHRs) is critical for early intervention, efficient resource allocation, and improved patient care. EHRs contain multimodal data, including both structured data and unstructured clinical notes that provide rich, context-specific information. In this work, we introduce a unified framework that seamlessly integrates these diverse modalities, leveraging all relevant available information through a two-stage architecture for clinical risk prediction. In the first stage, a fine-tuned Large Language Model (LLM) extracts crucial, task-relevant information from clinical notes, which is enhanced by graph-based retrieval of external domain knowledge from sources such as a medical corpus like PubMed, grounding the LLM's understanding. The second stage combines both unstructured representations and features derived from the structured data to generate the final predictions. This approach supports a wide range of clinical tasks. Here, we demonstrate its effectiveness on 30-day readmission and in-hospital mortality prediction. Experimental results show that our framework achieves strong performance, with AUC scores of $0.84$ and $0.92$, respectively, despite these tasks involving severely imbalanced datasets, with positive rates ranging from approximately $4\%$ to $13\%$. Moreover, it outperforms all existing baselines and clinical practices, including established risk scoring systems. To the best of our knowledge, this is one of the first frameworks for healthcare prediction which enhances the power of an LLM-based graph-guided knowledge retrieval method by combining it with structured data for improved clinical outcome prediction.