The Knowledge of Optimization And Learning Algorithms (KOALA) group studies how to integrate optimization, machine learning, and generative modeling to enable data-driven decision-making under uncertainty. We study decision-focused learning, embedding optimization as a differentiable layer to train models end-to-end for decision quality. We design scalable reinforcement learning algorithms for population and personalized healthcare, and develop efficient bilevel optimization methods for nested and multi-agent decision-making. These directions form a unified framework linking optimization and learning for impactful AI in healthcare. Through collaborations with hospitals and NGOs, our group designs and deploys algorithms for pediatric, diabetes, maternal, and mental health applications. Looking ahead, we aim to unite these foundations with generative AI to build theoretically grounded and socially responsible algorithms that advance trustworthy, real-world AI for health and beyond.
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AI and population health are becoming increasingly intertwined, driven by the growing availability of multimodal data and rapid advances in AI. At the AAAI-26 New Faculty Highlights, I present our efforts to harness these trends to enhance our capacity to model, simulate, and adapt to complex dynamical processes. I first introduce our robust deep learning architectures for real-time outbreak response, highlighting how our frameworks capture uncertainty and dynamics across shifting distributions, multimodal data, hierarchical structures, and relational dependencies. I will then introduce our hybrid approaches that integrate machine learning with science-based mechanistic epidemiological models, including physics-informed neural networks, expert-guided generative models for causal inference, and differentiable agent-based models. Together, these advances illustrate how combining data-driven AI with domain knowledge can enable more reliable, adaptive, and actionable solutions to inform decision making in population health.
Machine learning models have become ubiquitous in the last decade, and with their increasing use in critical applications (e.g., healthcare, financial systems, and crime forecasting), it is vital to ensure that ML developers and practitioners understand and trust their decisions. This problem has become paramount in the era of frontier models, which are developed by training billion-parameter models on broad, uncurated datasets and extensive computing. In this talk, we will first explore the (un)reliability of existing multimodal explainability techniques in large language and multimodal models and understand the robustness and safety implications of Mechanistic Interpretability tools. Next, we will delve into two complementary threads: i) domain-specific safety and related trustworthy evaluation that surfaces risks missed by generic red-teaming, focusing on multilingual and distribution-shifted settings; and ii) methods that explicitly train and assess reasoning in medical LLMs.
As advances in artificial intelligence (AI) and machine learning (ML) continue to transform commercial applications, the scientific community is increasingly eager to harness AI/ML’s power to accelerate modeling and discovery. However, purely data-driven AI methods often lack interpretability, generalizability, and consistency with established scientific principles. Conversely, traditional process-based models embody deep scientific knowledge but suffer from limited scalability or incomplete representation of complex systems. Knowledge-guided machine learning (KGML) offers a promising path forward by integrating scientific knowledge with data-driven approaches to produce AI models that are robust, trustworthy, and capable of advancing both AI and science. This talk summarizes the foundations of KGML, outlines a taxonomy for organizing research efforts, and highlights emerging opportunities for broad scientific impact.
SL-CBM: Enhancing Concept Bottleneck Models with Semantic Locality for Better Interpretability
PDF ↗Explainable AI (XAI) is crucial for building transparent and trustworthy machine learning systems, especially in high-stakes domains. Concept Bottleneck Models (CBMs) have emerged as a promising ante-hoc approach that provides interpretable, concept-level explanations by explicitly modeling human-understandable concepts. However, existing CBMs often suffer from poor locality faithfulness, failing to spatially align concepts with meaningful image regions, which limits their interpretability and reliability. In this work, we propose SL-CBM (CBM with Semantic Locality), a novel extension that enforces locality faithfulness by generating spatially coherent saliency maps at both concept and class levels. SL-CBM integrates a 1 × 1 convolutional layer with a cross-attention mechanism to enhance alignment between concepts, image regions, and final predictions. Unlike prior methods, SL-CBM produces faithful saliency maps inherently tied to the model’s internal reasoning, facilitating more effective debugging and intervention. Extensive experiments on image datasets demonstrate that SL-CBM substantially improves locality faithfulness, explanation quality, and intervention efficacy while maintaining competitive classification accuracy. Our ablation studies highlight the importance of contrastive and entropy-based regularization for balancing accuracy, sparsity, and faithfulness. Overall, SL-CBM bridges the gap between concept-based reasoning and spatial explainability, setting a new standard for interpretable and trustworthy concept-based models.
The development of machine learning models increasingly relies on high-quality data that resides in private domains. To enable secure and value-driven data exchange under strict privacy regulations, federated learning (FL) has emerged as a key primitive by enabling the trading of model utilities instead of raw data. Among existing solutions, martFL (CCS 2023) represents the state-of-the-art FL-based data marketplace architecture, integrating privacy-preserving model evaluation and verifiable trading protocols to enable robust and fair model utility trading without revealing raw data. Despite its strengths, martFL suffers from critical weaknesses at the evaluation layer, including plaintext score exposure and unverifiable and manipulable participant selection. To address these challenges, we propose MartDE, a dedicated evaluation framework that builds model-centric data marketplaces with robust, privacy-preserving, and verifiable mechanisms. MartDE introduces encrypted utility scoring with client-side decryption to preserve score confidentiality, formally bounded anomaly filtering, adaptive participant selection based on global model performance, and commitment-based verification to ensure consistency between declared and evaluated scores and selection verification. We implement MartDE and evaluate it across diverse datasets and adversarial conditions. Results show that MartDE achieves superior accuracy, robustness, and cost-efficiency, providing a strong foundation for secure and trustworthy utility-driven data marketplaces.
REACT-LLM: A Benchmark for Evaluating LLM Integration with Causal Features in Clinical Prognostic Tasks
PDF ↗Large Language Models (LLMs) and causal learning each hold strong potential for clinical decision making (CDM). However, their synergy remains poorly understood, largely due to the lack of systematic benchmarks evaluating their integration in clinical risk prediction. In real-world healthcare, identifying features with causal influence on outcomes is crucial for actionable and trustworthy predictions. While recent work highlights LLMs' emerging causal reasoning abilities, there lacks comprehensive benchmarks to assess their causal learning and performance informed by causal features in clinical risk prediction. To address this, we introduce REACT-LLM, a benchmark designed to evaluate whether combining LLMs with causal features can enhance clinical prognostic performance and potentially outperform traditional machine learning (ML) methods. Unlike existing LLM-clinical benchmarks that often focus on a limited set of outcomes, REACT-LLM evaluates 7 clinical outcomes across 2 real-world datasets, comparing 15 prominent LLMs, 6 traditional ML models, and 3 causal discovery (CD) algorithms. Our findings indicate that while LLMs perform reasonably in clinical prognostics, they have not yet outperformed traditional ML models. Integrating causal features derived from CD algorithms into LLMs offers limited performance gains, primarily due to the strict assumptions of many CD methods, which are often violated in complex clinical data. While the direct integration yields limited improvement, our benchmark reveals a more promising synergy: LLMs serve effectively as knowledge-rich collaborators for identifying and optimizing causal features. Additionally, in-context learning improves LLM predictions when prompts are tailored to the task and model. Different LLMs show varying sensitivity to structured data encoding formats, for example, open-source models perform better with JSON, while smaller models benefit from narrative serialization. These findings highlight the need to match prompts and data formats to model architecture and pretraining.
Video reasoning has advanced with large multimodal models (LMMs), yet their inference is often a single pass that returns an answer without verifying whether the reasoning is evidence-aligned. We introduce **Reinforce to Learn, Elect to Reason (RLER)**, a dual paradigm that decouples learning to produce evidence from obtaining a reliable answer. In **RLER-Training**, we optimize the policy with group-relative reinforcement learning (RL) and 3 novel task-driven rewards: Frame-sensitive reward grounds reasoning on explicit key frames, Think-transparency reward shapes readable and parsable reasoning traces, and Anti-repetition reward boosts information density. These signals teach the model to emit structured, machine-checkable evidence and potentiate reasoning capabilities. In **RLER-Inference**, we apply a train-free orchestrator that generates a small set of diverse candidates, parses their answers and cited frames, scores them by evidence consistency, confidence, transparency, and non-redundancy, and then performs a robust evidence-weighted election. This closes the loop between producing and using evidence, improving reliability and interpretability without enlarging the model. We comprehensively evaluate RLER against various open-source and RL-based LMMs on 8 representative benchmarks. RLER achieves state of the art across all benchmarks and delivers an average improvement of 6.3 % over base models, while using on average 3.1 candidates per question, indicating a favorable balance between compute and quality. The results support a simple thesis: making evidence explicit during learning and electing by evidence during inference is a robust path to trustworthy video reasoning.
General Machine Learning · Representation Learning
Video anomaly detection (VAD) is critical for surveillance systems, but current methods prioritize accuracy while ignoring the ethical risks of encoding sensitive biometric information. This neglect poses significant privacy concerns for real-world deployment. To bridge this gap, we introduce the Guided Orthogonal Projection Layer (G-OPL), a lightweight module designed to geometrically decouple and suppress sensitive attributes from latent features to produce representations focused on anomaly-relevant cues. We specifically target facial information as the primary sensitive attribute. Unlike gait or body pose, faces act as unique biometric identifiers that are tightly regulated and pose immediate risks of misuse, yet are rarely necessary for identifying abnormal behaviors. To achieve this, G-OPL utilizes a stable, QR-decomposition-based orthogonal projection mechanism guided by weak supervision (e.g., face presence) to actively filter privacy-sensitive subspaces while preserving task-relevant anomalies. we further propose a novel privacy-aware evaluation framework to rigorously quantify the trade-off between model utility and ethical alignment. Our analysis uncovers how projection layers filter sensitive information, why this improves transparency, and under what conditions ethical design also enhances robustness. Extensive experiments demonstrate that our approach effectively minimizes privacy risks without compromising anomaly detection performance, offering a principled path toward trustworthy video analysis.
General Machine Learning · Supervised Learning
Evidential Deep Learning (EDL) enables trustworthy multi-view classification, yet suffers from a critical vulnerability: the Scale Mismatch Problem. We theoretically demonstrate that existing evidential fusion rules erroneously equate logit magnitude with semantic confidence, rendering them susceptible to semantic hijacking by inflated but uninformative views. To resolve this, we propose Scale-Invariant Evidential Fusion (SAEF), a framework utilizing instance-wise standardization to strictly decouple confidence from scale. Instead of relying on magnitude dominance, SAEF aggregates views based on statistical consensus. Theoretically, SAEF guarantees invariance to global scaling and robustness to asymmetric dominance. Experiments on four diverse datasets confirm that SAEF outperforms state-of-the-art baselines in accuracy and robustness to semantic conflicts and noise, ensuring stability against severe scale perturbations.
Multi-view clustering (MVC) is a fundamental task in heterogeneous data analysis, where anchor-based graph methods are widely adopted for their computational efficiency. However, existing approaches typically utilize static, single-layer anchors, failing to capture the multi-granularity nature of complex data. Drawing inspiration from hierarchical human cognition, we propose a hierarchical anchor graph learning method, termed HAG-MVC, a novel framework that organizes multi-view data as a multi-level pyramid. Unlike conventional one-shot anchor generation methods, HAG-MVC introduces a multi-level co-evolution mechanism, where anchors and graph structures are iteratively refined together to capture semantics from fine-to-coarse granularities. Moreover, HAG-MVC offers a transparent abstraction architecture as an alternative to black-box deep clustering: by maintaining all anchors within the original feature space, it enables explicit inspection of the abstraction process, ensuring inherent interpretability. Extensive experiments on benchmark datasets demonstrate that HAG-MVC consistently outperforms state-of-the-art methods. Beyond MVC, this work provides a scalable and trustworthy paradigm for hierarchical knowledge representation in broad machine learning tasks.
General Machine Learning · Supervised Learning
Label Distribution Learning (LDL) is an effective learning paradigm for predicting entire conditional label distributions, improving the trustworthiness of predictions in risk-sensitive tasks. Although previous LDL methods achieve satisfactory performance on conventional evaluation metrics, they generally overlook the divisiveness within label distributions, i.e., the propensity of label distribution to exhibit dissension between semantically opposing labels, which is an essential indicator of the practical decision risk. Therefore, we propose a divisiveness‑consistent label distribution learning framework to quantify and preserve the divisiveness information. First, we formalize a divisiveness measure that satisfies the axiomatic property of polarity monotonicity to quantify the divisiveness information. Second, we theoretically demonstrate the inconsistency between conventional loss functions and divisiveness error. Besides, in order to address the adversarial gradient problem arising from directly minimizing the divisiveness error, we propose a pairwise divisiveness loss as an unbiased estimator of the original divisiveness error. Experiments confirm the effectiveness of the proposed method.
General Machine Learning · Evaluation
Current LLM evaluations often conflate benchmark performance with intrinsic model capability. This is misleading, as observed outcomes arise from the entire evaluation system, including datasets, prompting methods, decoding parameters, and the software–hardware stack, rather than the model alone. When this system is underspecified, attribution becomes unreliable; in practice, evaluation choices alone can induce accuracy swings of up to 70\%. This attribution challenge is compounded by the open-ended nature of LLM evaluation. Questions span languages, domains, and usage styles, forming highly variable and implicitly shifting datasets. Consequently, strong performance on static benchmarks may reflect alignment with surface patterns rather than robust underlying capability. Prior studies either focus on individual components, overlooking their interactions, or investigate manually curated and small-scale question variants, lacking a holistic perspective, precluding precise attribution of intrinsic model capabilities amidst the confounding influences. To address these limitations, we propose LLM evaluatology, a principled framework that grounds LLM evaluation in a causally informed system design. By jointly modeling evaluation components and structured question variations, it enables interpretable, reproducible, and causally faithful assessment of model capability, establishing clear conditions under which evaluation results are meaningful and trustworthy.
Social Aspects · Accountability, Transparency, and Interpretability
Real-world machine learning (ML) pipelines rarely produce a single model; instead, they produce a Rashomon set of many near-optimal ones. We show that this multiplicity reshapes key aspects of trustworthiness. At the individual-model level, sparse interpretable models tend to preserve privacy but are fragile to adversarial attacks. In contrast, the diversity within a large Rashomon set enables reactive robustness: even when an attack compromises one model, others often remain accurate. Rashomon sets are also stable under small distribution shifts. However, this same diversity increases information leakage, as disclosing more near-optimal models provides an attacker with progressively richer views of the training data. Through theoretical analysis and empirical studies, we characterize this robustness–privacy trade-off and highlight the dual role of Rashomon sets as both a resource and a risk for trustworthy ML.
Applications · Chemistry, Physics, and Earth Sciences
Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a data-scarce regime, both common scenarios in simulation-based chemistry. Moreover, MLIPs do not provide uncertainty estimates by construction, which are fundamental to guide active learning pipelines and to ensure the accuracy of simulation results compared to quantum calculations. To address this shortcoming, we propose BLIPs: Bayesian Learned Interatomic Potentials. BLIP is a scalable, architecture-agnostic variational Bayesian framework for training or fine-tuning MLIPs, built on an adaptive version of Variational Dropout. BLIP delivers well-calibrated uncertainty estimates and minimal computational overhead for energy and forces prediction at inference time, while integrating seamlessly with (equivariant) message-passing architectures. Empirical results on simulation-based computational chemistry tasks demonstrate improved predictive accuracy with respect to standard MLIPs, and trustworthy uncertainty estimates, especially in data-scarse or heavy out-of-distribution regimes. Moreover, fine-tuning pretrained MLIPs with BLIP yields consistent performance gains and calibrated uncertainties.
General Machine Learning · Causality
As artificial intelligence (AI), including machine learning (ML) models and foundation models (FMs), is increasingly deployed in high-stakes domains, ensuring their trustworthiness has become a central challenge. However, the core trustworthy AI objectives, such as fairness, robustness, privacy, and explainability, are hard to achieve simultaneously, especially while preserving utility. This position paper argues that causality is necessary to understand and balance trade-offs in performance and multiple objectives of trustworthy AI. We ground our arguments in re-interpreting trustworthy AI trade-offs as incompatible invariance requirements under different changes to the data-generating process. We then illustrate that causality provides a unifying framework for understanding how trade-offs in trustworthy AI arise, and how they can be softened or resolved through selective invariance. This perspective applies to both classical ML models and large-scale FMs. Our paper discusses how causal assumptions may be applied explicitly or implicitly in modern large-scale systems. Finally, we outline open challenges and opportunities for using causality to build more trustworthy AI.
General Machine Learning · Evaluation
Retrieval quality is the primary bottleneck for accuracy and robustness in retrieval-augmented generation (RAG). Current evaluation relies on heuristically constructed query sets, which introduce a hidden intrinsic bias. We formalize retrieval evaluation as a statistical estimation problem, showing that metric reliability is fundamentally limited by the evaluation-set construction. We further introduce \emph{semantic stratification}, which grounds evaluation in corpus structure by organizing documents into an interpretable global space of entity-based clusters and systematically generating queries for missing strata. This yields (1) formal semantic coverage guarantees across retrieval regimes and (2) interpretable visibility into retrieval failure modes. Experiments across multiple benchmarks and retrieval methods validate our framework. The results expose systematic coverage gaps, identify structural signals that explain variance in retrieval performance, and show that stratified evaluation yields more stable and transparent assessments while supporting more trustworthy decision-making than aggregate metrics.
General Machine Learning · Supervised Learning
Label Distribution Learning (LDL) models supervision as an instance-wise probability distribution, enabling fine-grained learning under inherent ambiguity, but its success relies on high-fidelity label distributions that are costly to obtain and thus often noisy. Motivated by privacy-sensitive applications, we study Federated Label Distribution Learning (Fed-LDL), where data isolation further induces heterogeneous annotation quality across clients, making local updates unevenly reliable and breaking sample-size-based aggregation (e.g., FedAvg). To address this trust dilemma, we propose FedQual, a quality-aware Fed-LDL framework with two coupled mechanisms: (i) quality-adaptive client training guided by a global semantic anchor that calibrates low-quality clients while preserving high-quality autonomy, and (ii) reliability-aware server aggregation that reweights client contributions by effective reliable information rather than raw sample size. To enable rigorous evaluation, we construct four new Fed-LDL benchmarks (FER-LDL, FI-LDL, PIPAL-LDL, and KADID-LDL) with controlled annotation quality disparity. We further provide a theoretical guarantee showing that under heterogeneous supervision quality, client-specific calibration is strictly better than any uniform calibration. Extensive experiments on the proposed benchmarks demonstrate the effectiveness of FedQual.
General Machine Learning · Representation Learning
Video anomaly detection (VAD) is critical for surveillance systems, but current methods prioritize accuracy while ignoring the ethical risks of encoding sensitive biometric information. This neglect poses significant privacy concerns for real-world deployment. To bridge this gap, we introduce the Guided Orthogonal Projection Layer (G-OPL), a lightweight module designed to geometrically decouple and suppress sensitive attributes from latent features to produce representations focused on anomaly-relevant cues. We specifically target facial information as the primary sensitive attribute. Unlike gait or body pose, faces act as unique biometric identifiers that are tightly regulated and pose immediate risks of misuse, yet are rarely necessary for identifying abnormal behaviors. To achieve this, G-OPL utilizes a stable, QR-decomposition-based orthogonal projection mechanism guided by weak supervision (e.g., face presence) to actively filter privacy-sensitive subspaces while preserving task-relevant anomalies. we further propose a novel privacy-aware evaluation framework to rigorously quantify the trade-off between model utility and ethical alignment. Our analysis uncovers how projection layers filter sensitive information, why this improves transparency, and under what conditions ethical design also enhances robustness. Extensive experiments demonstrate that our approach effectively minimizes privacy risks without compromising anomaly detection performance, offering a principled path toward trustworthy video analysis.
General Machine Learning · Methodology
Topological Machine Learning provides strong discriminative power for classification tasks through the use of Topological Data Analysis, and more particularly, Persistent Homology. Although it has strong theoretical appeal, it remains underused by the broader Machine Learning community; criticism often targets the reliance on synthetic data and the absence of shared experimental standards, which makes reported results difficult to compare. Indeed, current empirical evaluations lack a consistent framework for assessing methods: the construction of topological signatures is often opaque, statistical significance testing to validate reported gains, computing times and robustness to perturbations-such as missing data or noise-are often omitted. We assert that **progress in Topological Machine Learning depends on establishing clear and consolidated experimental standards that support meaningful comparison across methods**, articulated through a transparent and reproducible empirical framework including data processing and performance evaluation. We review current practices, highlight their limitations, and propose a set of principles for conducting rigorous and comparable empirical evaluations. Adopting these standards will enable trustworthy studies, clarify the gains of new methods, and ultimately support the broader adoption of Topological Machine Learning by the Machine Learning community.