MolProphecy is a human-in-the-loop (HITL) multi-modal framework designed to integrate chemists' domain knowledge into molecular property prediction models. While molecular pre-trained models have enabled significant gains in predictive accuracy, they often fail to capture the tacit, interpretive reasoning central to expert-driven molecular design. To address this, MolProphecy employs ChatGPT as a virtual chemist to simulate expert-level reasoning and decision-making. The generated chemist knowledge is embedded by the large language model (LLM) as a dedicated knowledge representation and then fused with graph-based molecular features through a gated cross-attention mechanism, enabling joint reasoning over human-derived and structural features. Evaluated on four benchmark datasets (FreeSolv, BACE, SIDER, and ClinTox), MolProphecy outperforms state-of-the-art (SOTA) models, achieving a 15.0 percent reduction in RMSE on FreeSolv and a 5.39 percent improvement in AUROC on BACE. Analysis reveals that chemist knowledge and structural features provide complementary contributions, improving both accuracy and interpretability. MolProphecy offers a practical and generalizable approach for collaborative drug discovery, with the flexibility to incorporate real chemist input in place of the current simulated proxy--without the need for model retraining. The implementation is publicly available at https://github.com/zhangruochi/MolProphecy.

Many e-learning platforms assert their ability or potential to improve students' self-regulated learning (SRL), however the cyclical and undirected nature of SRL theoretical models represent significant challenges for representation within contemporary machine learning frameworks. We apply SRL-informed features to trace data in order to advance modelling of students' SRL activities, to improve predictability and explainability regarding the causal effects of learning in an eLearning environment. We demonstrate that these features improve predictive accuracy and validate the value of further research into cyclic modelling techniques for SRL.

An algorithm that outputs predictions about the state of the world will almost always be designed with the implicit or explicit goal of outputting accurate predictions (i.e., predictions that are likely to be true). In addition, the rise of increasingly powerful predictive algorithms brought about by the recent revolution in artificial intelligence has led to an emphasis on building predictive algorithms that are fair, in the sense that their predictions do not systematically evince bias or bring about harm to certain individuals or groups. This state of affairs presents two conceptual challenges. First, the goals of accuracy and fairness can sometimes be in tension, and there are no obvious normative guidelines for managing the trade-offs between these two desiderata when they arise. Second, there are many distinct ways of measuring both the accuracy and fairness of a predictive algorithm; here too, there are no obvious guidelines on how to aggregate our preferences for predictive algorithms that satisfy disparate measures of fairness and accuracy to various extents. The goal of this paper is to address these challenges by arguing that there are good reasons for using a linear combination of accuracy and fairness metrics to measure the all-things-considered value of a predictive algorithm for agents who care about both accuracy and fairness. My argument depends crucially on a classic result in the preference aggregation literature due to Harsanyi. After making this formal argument, I apply my result to an analysis of accuracy-fairness trade-offs using the COMPAS dataset compiled by Angwin et al.

Vertical Federated Learning (VFL) is a distributed AI software deployment mechanism for cross-silo collaboration without accessing participants' data. However, existing VFL work lacks a mechanism to audit the execution correctness of the inference software of the data party. To address this problem, we design a Vertical Federated Inference Auditing (VeFIA) framework. VeFIA helps the task party to audit whether the data party's inference software is executed as expected during large-scale inference without leaking the data privacy of the data party or introducing additional latency to the inference system. The core of VeFIA is that the task party can use the inference results from a framework with Trusted Execution Environments (TEE) and the coordinator to validate the correctness of the data party's computation results. VeFIA guarantees that, as long as the abnormal inference exceeds 5.4%, the task party can detect execution anomalies in the inference software with a probability of 99.99%, without incurring any additional online inference latency. VeFIA's random sampling validation achieves 100% positive predictive value, negative predictive value, and true positive rate in detecting abnormal inference. To the best of our knowledge, this is the first paper to discuss the correctness of inference software execution in VFL.

Membership inference attacks (MIAs) pose a significant threat to the privacy of machine learning models and are widely used as tools for privacy assessment, auditing, and machine unlearning. While prior MIA research has primarily focused on performance metrics such as AUC, accuracy, and TPR@low FPR - either by developing new methods to enhance these metrics or using them to evaluate privacy solutions - we found that it overlooks the disparities among different attacks. These disparities, both between distinct attack methods and between multiple instantiations of the same method, have crucial implications for the reliability and completeness of MIAs as privacy evaluation tools. In this paper, we systematically investigate these disparities through a novel framework based on coverage and stability analysis. Extensive experiments reveal significant disparities in MIAs, their potential causes, and their broader implications for privacy evaluation. To address these challenges, we propose an ensemble framework with three distinct strategies to harness the strengths of state-of-the-art MIAs while accounting for their disparities. This framework not only enables the construction of more powerful attacks but also provides a more robust and comprehensive methodology for privacy evaluation.

Artificial intelligence systems, especially those using machine learning, are being deployed in domains from hiring to loan issuance in order to automate these complex decisions. Judging both the effectiveness and fairness of these AI systems, and their human decision making counterpart, is a complex and important topic studied across both computational and social sciences. Within machine learning, a common way to address bias in downstream classifiers is to resample the training data to offset disparities. For example, if hiring rates vary by some protected class, then one may equalize the rate within the training set to alleviate bias in the resulting classifier. While simple and seemingly effective, these methods have typically only been evaluated using data obtained through convenience samples, introducing selection bias and label bias into metrics. Within the social sciences, psychology, public health, and medicine, audit studies, in which fictitious ``testers'' (e.g., resumes, emails, patient actors) are sent to subjects (e.g., job openings, businesses, doctors) in randomized control trials, provide high quality data that support rigorous estimates of discrimination. In this paper, we investigate how data from audit studies can be used to improve our ability to both train and evaluate automated hiring algorithms. We find that such data reveals cases where the common fairness intervention method of equalizing base rates across classes appears to achieve parity using traditional measures, but in fact has roughly 10% disparity when measured appropriately. We additionally introduce interventions based on individual treatment effect estimation methods that further reduce algorithmic discrimination using this data.

Software systems must comply with legal regulations, which is a resource-intensive task, particularly for small organizations and startups lacking dedicated legal expertise. Extracting metadata from regulations to elicit legal requirements for software is a critical step to ensure compliance. However, it is a cumbersome task due to the length and complex nature of legal text. Although prior work has pursued automated methods for extracting structural and semantic metadata from legal text, key limitations remain: they do not consider the interplay and interrelationships among attributes associated with these metadata types, and they rely on manual labeling or heuristic-driven machine learning, which does not generalize well to new documents. In this paper, we introduce an approach based on textual entailment and in-context learning for automatically generating a canonical representation of legal text, encodable and executable as Python code. Our representation is instantiated from a manually designed Python class structure that serves as a domain-specific metamodel, capturing both structural and semantic legal metadata and their interrelationships. This design choice reduces the need for large, manually labeled datasets and enhances applicability to unseen legislation. We evaluate our approach on 13 U.S. state data breach notification laws, demonstrating that our generated representations pass approximately 89.4% of test cases and achieve a precision and recall of 82.2 and 88.7, respectively.

We present the OmniMatch algorithm for seeded multiple graph matching. In the setting of $d$-dimensional Random Dot Product Graphs (RDPG), we prove that under mild assumptions, OmniMatch with $s$ seeds asymptotically and efficiently perfectly aligns $O(s^α)$ unseeded vertices -- for $α<2\wedge d/4$ -- across multiple networks even in the presence of no edge correlation. We demonstrate the effectiveness of our algorithm across numerous simulations and in the context of shuffled graph hypothesis testing. In the shuffled testing setting, testing power is lost due to the misalignment/shuffling of vertices across graphs, and we demonstrate the capacity of OmniMatch to correct for misaligned vertices prior to testing and hence recover the lost testing power. We further demonstrate the algorithm on a pair of data examples from connectomics and machine translation.

Rice leaf diseases significantly reduce productivity and cause economic losses, highlighting the need for early detection to enable effective management and improve yields. This study proposes Artificial Neural Network (ANN)-based image-processing techniques for timely classification and recognition of rice diseases. Despite the prevailing approach of directly inputting images of rice leaves into ANNs, there is a noticeable absence of thorough comparative analysis between the Feature Analysis Detection Model (FADM) and Direct Image-Centric Detection Model (DICDM), specifically when it comes to evaluating the effectiveness of Feature Extraction Algorithms (FEAs). Hence, this research presents initial experiments on the Feature Analysis Detection Model, utilizing various image Feature Extraction Algorithms, Dimensionality Reduction Algorithms (DRAs), Feature Selection Algorithms (FSAs), and Extreme Learning Machine (ELM). The experiments are carried out on datasets encompassing bacterial leaf blight, brown spot, leaf blast, leaf scald, Sheath blight rot, and healthy leaf, utilizing 10-fold Cross-Validation method. A Direct Image-Centric Detection Model is established without the utilization of any FEA, and the evaluation of classification performance relies on different metrics. Ultimately, an exhaustive contrast is performed between the achievements of the Feature Analysis Detection Model and Direct Image-Centric Detection Model in classifying rice leaf diseases. The results reveal that the highest performance is attained using the Feature Analysis Detection Model. The adoption of the proposed Feature Analysis Detection Model for detecting rice leaf diseases holds excellent potential for improving crop health, minimizing yield losses, and enhancing overall productivity and sustainability of rice farming.

Every publicly traded U.S. company files an annual 10-K report containing critical insights into financial health and risk. We propose Tiny eXplainable Risk Assessor (TinyXRA), a lightweight and explainable transformer-based model that automatically assesses company risk from these reports. Unlike prior work that relies solely on the standard deviation of excess returns (adjusted for the Fama-French model), which indiscriminately penalizes both upside and downside risk, TinyXRA incorporates skewness, kurtosis, and the Sortino ratio for more comprehensive risk assessment. We leverage TinyBERT as our encoder to efficiently process lengthy financial documents, coupled with a novel dynamic, attention-based word cloud mechanism that provides intuitive risk visualization while filtering irrelevant terms. This lightweight design ensures scalable deployment across diverse computing environments with real-time processing capabilities for thousands of financial documents which is essential for production systems with constrained computational resources. We employ triplet loss for risk quartile classification, improving over pairwise loss approaches in existing literature by capturing both the direction and magnitude of risk differences. Our TinyXRA achieves state-of-the-art predictive accuracy across seven test years on a dataset spanning 2013-2024, while providing transparent and interpretable risk assessments. We conduct comprehensive ablation studies to evaluate our contributions and assess model explanations both quantitatively by systematically removing highly attended words and sentences, and qualitatively by examining explanation coherence. The paper concludes with findings, practical implications, limitations, and future research directions.