Research Papers

Drug-target interaction (DTI) and affinity (DTA) predictors increasingly achieve strong benchmark scores, yet their internal use of sequence, fingerprint, and graph features often remains opaque. We present an interpretability audit of BridgeDPI architecture on three different datasets including Gao, Human, and C.elegans. This study combines gradient-based attributions -- integrated gradients, saliency, layer-wise relevance propagation, SmoothGrad, and SmoothGrad-IG -- with feature-wise occlusion ablation and strict intersection consensus across methods to reduce single-explainer bias. We summarize sensitivity and signed effects at raw inputs, at the bridge similarity scaffold, and through the graph convolution, including edge-level sensitivities and targeted edge removals. The results show that explainability is most informative when treated as model criticism: it reveals modality dominance, padding and special-token artifacts, dataset-dependent cooperative versus suppressive effects across layers, and chemistry-consistent fragment and composition motifs where methods agree. These analyses do not substitute for structural or experimental ground truth, yet they can provide testable hypotheses for downstream validation in computational drug discovery pipelines. More broadly, applying modern XAI to contemporary DTI/DTA models is still an early pass over the rich structure implicit in trained weights and data -- yet even this first layer of scrutiny already helps researchers relate predictions to drug- and target-side representations and to prioritize external validation.

While prior work has examined patterns of adoption and social norms around AI use, less is known about how emotional factors, such as shame and guilt, shape students use of AI tools. We present an interview study with 19 computing students through a functionalist perspective of shame and guilt, which interprets emotions as social signals that regulate behavior. Our findings show that these emotions regulate when and how students make their use visible, as they engage in hiding behaviors and selective disclosure. Students described shaming themselves, their peers, and even faculty for using AI. Shame and guilt often coexist with continued AI use, creating cycles of reduced agency and moral tension rather than promoting behavior change. Students described feeling tensions between their AI use and their identities as competent, hardworking, or ethical computing students. Students also used language and metaphors of addiction to describe their experiences. These results highlight the need to consider the socio-emotional aspects of AI use, which may be influenced by how AI policies are implemented and enforced. We discuss classroom practices that can foster healthy, open discussion and support responsible AI use.

The UK government has adopted a pro-AI stance to help transform public service delivery in the face of severe financial pressures, but the path to translate this vision into responsible AI practice remains ill-defined. While UK policy is often set at the national level, local authorities are responsible for most public service delivery, and the rapid advance of AI-first narratives in the public sector is exposing fault lines in knowledge and practice at this national-local interface. This paper examines how responsible AI is interpreted and implemented at the interface between the UK's central government and local authorities, taking the high-stakes area of Special Educational Needs and Disabilities (SEND) as a case study. We present a thematic analysis of 17 semi-structured interviews with policymakers, practitioners, and third-sector professionals to identify barriers and enabling conditions for responsible AI where national policy meets local practice. We identify five interconnected challenges facing local authorities: shadow usage of AI and data privacy risks, market-government asymmetry in AI provision, insufficient workforce readiness, a lack of standardised definitions and measurements, and gaps in human accountability. For each, participants proposed actionable steps, from strengthening data protection frameworks and rebalancing the market-government relationship to enhancing workforce capacity. Our examination of SEND brings these challenges into sharper focus, showing how high-stakes decisions affecting vulnerable children and families intensify tensions around accountability, fairness, and human oversight, exposing the limits of a principle-based regulatory approach. We argue that responsible public sector AI requires both national policy adjustments and structural reforms to institutional capacity, values, and governance mechanisms at the local level.

Recent AI systems can generate texts, software architectures, hypotheses, designs, and scientific workflows that appear creative. This paper asks under what conditions a machine can be called genuinely creative, and how human agency can be preserved within shared cognitive and creative environments. It develops a requirement framework derived from Designics, the science of meaning-bearing intentional change. The paper argues that genuine machine creativity should not be defined by output novelty, current performance, or transient architecture alone. Instead, creativity is understood as the structural transformation of incomplete situations through recursive intervention dynamics. On this view, it depends on ten requirements: environment representation, scoped perception, conflict identification, intervention capability, consequence observation, knowledge and environment update, rescoping, local-to-global unfolding, value-based scoping, and human-AI co-living. These are organized through the three laws of Designics: perception, conflict, and capability. The paper illustrates the computational tractability of these requirements through selected cyber-physical and cyber-biological studies, including recursive element extraction, autonomous mesh generation, and neurophysiological and workload analysis. It then treats open-ended systems, automated discovery frameworks, self-modifying agents, foundation models, and agentic workflows as pressure cases: they demonstrate powerful generative means but do not by themselves establish genuine machine creativity. Finally, the paper argues that proactive AI ethics is internal to genuine machine creativity rather than an after-the-fact filter. Value-based scoping and human-AI co-living must shape how creative machines perceive environments, identify conflicts, select interventions, observe consequences, update knowledge, and rescope future action.

Remote photoplethysmography (rPPG) transformers achieve low heart-rate error on benchmarks, yet their decisions remain opaque--a growing concern as rPPG moves toward clinical heart rate estimation. Existing rPPG XAI is dominated by qualitative heatmap inspection without quantitative faithfulness metrics or physiology-grounded validation, leaving a gap between visual plausibility and auditable evidence. We address this gap. First, we adapt four attribution methods (raw attention, rollout, flow, Beyond Intuition) to RhythmFormer's bi-level routing attention with top-$k$ selection. Second, we introduce a skin coverage metric quantifying how much attribution mass falls on skin regions. Third, we adapt the SaCo faithfulness coefficient from its original classification setting to rPPG regression by using the MAE between original and perturbed predicted rPPG waveforms as the perturbation impact. Applying these tools, we quantify a multi-hop leakage effect under sparse top-$k$ routing: attention rollout and flow almost completely restores the connections that individual refined-attention layers explicitly set to zero. Beyond Intuition mitigates this via its value-projection-weighted rollout and gradient-supported mask, attaining the highest median refined skin coverage ($0.83$ vs. $0.57$ for vanilla rollout) and faithfulness ($F=0.92$) among the evaluated methods on UBFC-rPPG. Validation across diverse datasets and model variants is needed. A case study on a low-SaCo outlier further shows all four methods recovering consistently once an artefactual region is replaced, suggesting consistent SaCo behavior across attribution families in this illustrative case. Together, these metrics move XAI for rPPG toward auditable numerical evidence about spatial alignment and perturbation faithfulness, i.e. trustworthy rPPG XAI.

As artificial intelligence (AI) systems are increasingly deployed across socially consequential domains, reports of AI-related harms and failures have grown in frequency and diversity. Although existing governance frameworks articulate high-level principles for responsible AI, large-scale empirical resources for tracking and analyzing real-world AI risk incidents remain limited. Existing incident collections are often manually curated, relatively small in scale, and insufficient for continuous, data-driven monitoring and downstream computational analysis. To address this need, we present RiskNet, a large-scale dataset of AI risk incidents constructed from large-scale multilingual news sources. RiskNet applies a structured pipeline for AI risk news identification, event-level report screening, incident alignment, and multi-dimensional incident classification. The resulting resource organizes dispersed news reports into incident-centered records and provides benchmark datasets for event classification, incident alignment, and incident-level risk labeling. In its current release, RiskNet covers hundreds of millions of source records and yields a large-scale collection of AI risk-related reports, including aligned incident clusters and annotated benchmark subsets. The dataset is also accessible through an online platform for browsing and exploration. We describe the data sources, processing workflow, taxonomy design, and technical validation of the resource. RiskNet is intended to support downstream research on AI safety, governance, risk analysis, and benchmarking, as well as longitudinal and cross-source analyses of AI-related harms. By providing a structured and reusable empirical resource, RiskNet helps bridge the gap between high-level governance principles and the documented realities of AI risk incidents.

Multi-agent large language model (LLM) systems are rapidly emerging, yet transparency, a cornerstone of responsible AI, remains under-defined in these distributed architectures, which have complexities of inter-agent coordination and orchestration. In this paper, we present one of the first empirical study of how early adopters of multi-agent LLM systems, who are both the builders and users, understand and practice transparency. We conducted semi-structured interviews with 13 early adopters in [Large Technology Organization] and applied thematic analysis to identify recurring patterns. Participants articulated divergent yet complementary framings of transparency, including reproducibility, debugging, boundary-setting, visualization, and auditing. These perspectives spanned questions of what transparency entails, why it matters, and how it is achieved. We synthesize these into a multidimensional framework, which is developer, user, and governance-focused positioning transparency as a situated socio-technical practice that informs future HCI and AI design and research around aligning expectations and capacities of their intended audiences.

The growing demand for transparency in automated decision-making has propelled eXplainable Artificial Intelligence (XAI) to the forefront of machine learning research. In computer vision, however, existing explanation methods often prioritize end-user accessibility at the expense of formal guarantees, leaving a critical gap between practical utility and theoretical rigor. In this paper, we address this gap by introducing OPTIMUS, a novel framework for generating concept-based visual explanations for deep classification models. OPTIMUS explanations take the form of visual heatmaps that not only remain interpretable to end users, but are grounded in the well-established theory of prime implicants, providing formal guarantees that have been largely absent from existing saliency-based methods. Specifically, OPTIMUS explanations satisfy two desirable properties: sufficiency, ensuring that the highlighted concepts provably guarantee the classifier's prediction, and minimality, ensuring that no strict subset of those concepts retains this guarantee. Together, these properties yield explanations that are both logically tight and visually coherent. We validate our approach on a visual classification benchmark, demonstrating that OPTIMUS heatmaps naturally and faithfully surface the decision-relevant concepts underlying model predictions.

Whether Large Language Models (LLMs) exhibit covert psychological manipulation in complex human-AI interactions has garnered increasing safety concerns. However, existing AI safety benchmarks remain largely restricted to explicit rule compliance and static prompts, failing to capture the dynamic and covert nature of manipulative strategies in multi-turn dialogues. We introduce CogManip, a comprehensive benchmark that evaluates 15 manipulation strategy risks across 1,000 multi-turn interaction scenarios, validated by human experts. A systematic evaluation of 13 representative models, including frontier models like GPT-5.4 and DeepSeek-V3.2, reveals significant risk heterogeneities and illuminates the targeted direction for future defense. Further analysis of objective function perturbation reveals that DeepSeek-V3.2's manipulation tactics are highly sensitive to both negative and benign system prompts, demonstrating the critical necessity of prompt-based defense engineering and implicit goal auditing. CogManip offers a robust instrument and perspective for auditing the implicit psychological influence and dynamic strategy selection of modern LLMs.

This paper presents an explainable AI-driven framework for predicting net churn among prepaid mobile subscribers. The framework formulates churn prediction as a machine learning task mapped onto an industry reference architecture. Moreover, it introduces a quantile-based feature densification transform that reconciles learning features of unequal length and granularity into a homogeneous design matrix, applies a truncation heuristic that excludes low-confidence subscribers from binary classification to protect against label noise, and generates automated English-language insights describing the impact of each feature on churn propensity. We implement and validate the framework on real production data from a globally leading telco with tens of millions of prepaid subscribers spanning approximately 800 learning features and over 250 TB of commercial, experience, and network data. The truncation heuristic recovers a missed target classification performance at the second future inference period only at a cost of excluding roughly 3% of the subscribers. Our results suggest that subscriber commercial and experience indicators provide stronger churn signals than aggregated radio access network counters despite the greater representation of the latter in the data, and that churn risk rises as subscriber value declines, with high-value segments disproportionately exposed to gradual value leakage rather than outright attrition.

Safety standards for ML-based autonomous driving specify the kind of evidence an assurance case must contain (directed cause-and-effect chains, quantified interventional effects, named root-cause variables), yet the XAI literature is organised by output type and technique family (saliency maps, feature attribution, counterfactuals, causal graphs, language traces). SHAP, the most-recommended ADS XAI method, returns a ranked feature list that no implementation effort can convert into a directed chain (Fig.1). We name this mismatch the evidence-type gap. From AMLAS, ISO 26262, ISO21448, ISO/PAS 8800 we derive 19 testable evidentiary criteria across 7 lifecycle stages with representative clause-cited derivations and score six XAI method classes structurally. Causal XAI emerges as structurally required to satisfy the derived criteria at three stages: hazard identification (+62% rubric gap), incident investigation (+50%), and data management (+50%); the verdict set is stable across thresholds T in (0%, 50%]$ and survives a worst-case single-cell flip down to T = 25%. At the remaining four stages, correlational or language-based methods are comparable or sufficient. The rubric identifies structural admissibility (necessary but not sufficient for compliance): an admissible method's specific output content may still be wrong, and validating that fidelity (the edges a fitted SCM produces, the cause a trace names) is the open assurance challenge. A single-VLA proof of concept on 1,996 real-world driving clips (79,840 rows, ten splits) is consistent with each method's observed output type matching its rubric prediction. XAI method selection for ADS safety assurance should be driven by lifecycle-stage evidence demand, not by method popularity.

With the increasing development of Vision-Language Models, it becomes imperative that their predictions are readily explainable to relevant stakeholders. However, the field of explainability has not kept pace with the multimodal surge. While recent Multimodal Explainable AI (MxAI) methods generate explanations to attribute the interaction between different modalities, current evaluation protocols lack the ground truth required to distinguish between true cross-modal reasoning (e.g., spatial composition) and shallow cross-modal shortcuts (e.g., Bag-of-Words attribute matching). It remains unknown whether MxAI methods faithfully capture synergistic interactions or merely hallucinate reasoning on models acting as simple feature detectors. In this paper, we introduce GridVQA-X, the first diagnostic framework specifically designed to evaluate cross-modal explainability. Unlike natural datasets, GridVQA-X leverages a closed-world synthesis logic to generate unique, mathematically guaranteed explanations. We utilize this controlled environment to train paired ground-truth models on identical architectures: $M_{\text{pure}}$, which learns robust spatial-relational reasoning and $M_{\text{spur}}$, which is structurally forced to rely on cross-modal shortcuts. This behavioral divergence creates a rigorous testbed: a faithful explainer must report distinct reasoning pathways for each model. Our findings reveal that widely used methods fail to distinguish between models relying on genuine spatial-relational reasoning and those exploiting cross-modal shortcuts, highlighting a critical gap in capturing true cross-modal synergy and misrepresenting how multimodal models actually make decisions.