Research Papers

The integration of machine learning (ML) into chemistry offers transformative potential in the design of molecules with targeted properties. However, the focus has often been on creating highly efficient predictive models, sometimes at the expense of interpretability. In this study, we leverage explainable AI techniques to explore the rational design of boron-based Lewis acids, which play a pivotal role in organic reactions due to their electron-ccepting properties. Using Fluoride Ion Affinity as a proxy for Lewis acidity, we developed interpretable ML models based on chemically meaningful descriptors, including ab initio computed features and substituent-based parameters derived from the Hammett linear free-energy relationship. By constraining the chemical space to well-defined molecular scaffolds, we achieved highly accurate predictions (mean absolute error < 6 kJ/mol), surpassing conventional black-box deep learning models in low-data regimes. Interpretability analyses of the models shed light on the origin of Lewis acidity in these compounds and identified actionable levers to modulate it through the nature and positioning of substituents on the molecular scaffold. This work bridges ML and chemist's way of thinking, demonstrating how explainable models can inspire molecular design and enhance scientific understanding of chemical reactivity.

Machine learning systems increasingly drive innovation across scientific fields and industry, yet challenges in compute overhead, specifically during inference, limit their scalability and sustainability. Responsible AI guardrails, essential for ensuring fairness, transparency, and privacy, further exacerbate these computational demands. This study addresses critical gaps in the literature, chiefly the lack of generalized predictive techniques for latency and energy consumption, limited cross-comparisons of classifiers, and unquantified impacts of RAI guardrails on inference performance. Using Theory Construction Methodology, this work constructed a model-agnostic theoretical framework for predicting latency and energy consumption in binary classification models during inference. The framework synthesizes classifier characteristics, dataset properties, and RAI guardrails into a unified analytical instrument. Two predictive equations are derived that capture the interplay between these factors while offering generalizability across diverse classifiers. The proposed framework provides foundational insights for designing efficient, responsible ML systems. It enables researchers to benchmark and optimize inference performance and assists practitioners in deploying scalable solutions. Finally, this work establishes a theoretical foundation for balancing computational efficiency with ethical AI principles, paving the way for future empirical validation and broader applications.

Towards Environmentally Equitable AI

Mohammad Hajiesmaili, Shaolei Ren, Ramesh K. Sitaraman +1

The skyrocketing demand for artificial intelligence (AI) has created an enormous appetite for globally deployed power-hungry servers. As a result, the environmental footprint of AI systems has come under increasing scrutiny. More crucially, the current way that we exploit AI workloads' flexibility and manage AI systems can lead to wildly different environmental impacts across locations, increasingly raising environmental inequity concerns and creating unintended sociotechnical consequences. In this paper, we advocate environmental equity as a priority for the management of future AI systems, advancing the boundaries of existing resource management for sustainable AI and also adding a unique dimension to AI fairness. Concretely, we uncover the potential of equity-aware geographical load balancing to fairly re-distribute the environmental cost across different regions, followed by algorithmic challenges. We conclude by discussing a few future directions to exploit the full potential of system management approaches to mitigate AI's environmental inequity.

As AI systems are integrated into social networks, there are AI safety concerns that AI-generated content may dominate the web, e.g. in popularity or impact on beliefs. To understand such questions, this paper proposes the Digital Ecosystem of Beliefs (Digico), the first evolutionary framework for controlled experimentation with multi-population interactions in simulated social networks. Following a Universal Darwinism approach, the framework models a population of agents which change their messaging strategies due to evolutionary updates. They interact via messages, update their beliefs following a contagion model, and maintain their beliefs through cognitive Lamarckian inheritance. Initial experiments with Digico implement two types of agents, which are modelled to represent AIs vs humans based on higher rates of communication, higher rates of evolution, seeding fixed beliefs with propaganda aims, and higher influence on the recommendation algorithm. These experiments show that: a) when AIs have faster messaging, evolution, and more influence on the recommendation algorithm, they get 80% to 95% of the views; b) AIs designed for propaganda can typically convince 50% of humans to adopt extreme beliefs, and up to 85% when agents believe only a limited number of channels; c) a penalty for content that violates agents' beliefs reduces propaganda effectiveness up to 8%. We further discuss Digico as a tool for systematic experimentation across multi-agent configurations, the implications for legislation, personal use, and platform design, and the use of Digico for studying evolutionary principles.

Bridging the Data Provenance Gap Across Text, Speech and Video

Shayne Longpre, Nikhil Singh, Manuel Cherep +40

Progress in AI is driven largely by the scale and quality of training data. Despite this, there is a deficit of empirical analysis examining the attributes of well-established datasets beyond text. In this work we conduct the largest and first-of-its-kind longitudinal audit across modalities--popular text, speech, and video datasets--from their detailed sourcing trends and use restrictions to their geographical and linguistic representation. Our manual analysis covers nearly 4000 public datasets between 1990-2024, spanning 608 languages, 798 sources, 659 organizations, and 67 countries. We find that multimodal machine learning applications have overwhelmingly turned to web-crawled, synthetic, and social media platforms, such as YouTube, for their training sets, eclipsing all other sources since 2019. Secondly, tracing the chain of dataset derivations we find that while less than 33% of datasets are restrictively licensed, over 80% of the source content in widely-used text, speech, and video datasets, carry non-commercial restrictions. Finally, counter to the rising number of languages and geographies represented in public AI training datasets, our audit demonstrates measures of relative geographical and multilingual representation have failed to significantly improve their coverage since 2013. We believe the breadth of our audit enables us to empirically examine trends in data sourcing, restrictions, and Western-centricity at an ecosystem-level, and that visibility into these questions are essential to progress in responsible AI. As a contribution to ongoing improvements in dataset transparency and responsible use, we release our entire multimodal audit, allowing practitioners to trace data provenance across text, speech, and video.

Explainable Artificial Intelligence seeks to make the reasoning processes of AI models transparent and interpretable, particularly in complex decision making environments. In the construction industry, where AI based decision support systems are increasingly adopted, limited attention has been paid to the integration of supporting evidence that underpins the reliability and accountability of AI generated outputs. The absence of such evidence undermines the validity of explanations and the trustworthiness of system recommendations. This paper addresses this gap by introducing a theoretical, evidence based means end framework developed through a narrative review. The framework offers an epistemic foundation for designing XAI enabled DSS that generate meaningful explanations tailored to users knowledge needs and decision contexts. It focuses on evaluating the strength, relevance, and utility of different types of evidence supporting AI generated explanations. While developed with construction professionals as primary end users, the framework is also applicable to developers, regulators, and project managers with varying epistemic goals.

Explainable AI (XAI) methods typically focus on identifying essential input features or more abstract concepts for tasks like image or text classification. However, for algorithmic tasks like combinatorial optimization, these concepts may depend not only on the input but also on the current state of the network, like in the graph neural networks (GNN) case. This work studies concept learning for an existing GNN model trained to solve Boolean satisfiability (SAT). \textcolor{black}{Our analysis reveals that the model learns key concepts matching those guiding human-designed SAT heuristics, particularly the notion of 'support.' We demonstrate that these concepts are encoded in the top principal components (PCs) of the embedding's covariance matrix, allowing for unsupervised discovery. Using sparse PCA, we establish the minimality of these concepts and show their teachability through a simplified GNN. Two direct applications of our framework are (a) We improve the convergence time of the classical WalkSAT algorithm and (b) We use the discovered concepts to "reverse-engineer" the black-box GNN and rewrite it as a white-box textbook algorithm. Our results highlight the potential of concept learning in understanding and enhancing algorithmic neural networks for combinatorial optimization tasks.

Predictive models often degrade in performance due to evolving data distributions, a phenomenon known as data drift. Among its forms, concept drift, where the relationship between explanatory variables and the response variable changes, is particularly challenging to detect and adapt to. Traditional drift detection methods often rely on metrics such as accuracy or marginal variable distributions, which may fail to capture subtle but important conceptual changes. This paper proposes a novel method, Profile Drift Detection (PDD), which enables both the detection of concept drift and an enhanced understanding of its underlying causes by leveraging an explainable AI tool: Partial Dependence Profiles (PDPs). PDD quantifies changes in PDPs through new drift metrics that are sensitive to shifts in the data stream while remaining computationally efficient. This approach is aligned with MLOps practices, emphasizing continuous model monitoring and adaptive retraining in dynamic environments. Experiments on synthetic and real-world datasets demonstrate that PDD outperforms existing methods by maintaining high predictive performance while effectively balancing sensitivity and stability in drift signals. The results highlight its suitability for real-time applications, and the paper concludes by discussing the method's advantages, limitations, and potential extensions to broader use cases.

Explainable artificial intelligence (XAI) aims to make machine learning models more transparent. While many approaches focus on generating explanations post-hoc, interpretable approaches, which generate the explanations intrinsically alongside the predictions, are relatively rare. In this work, we integrate different discrete subset sampling methods into a graph-based visual question answering system to compare their effectiveness in generating interpretable explanatory subgraphs intrinsically. We evaluate the methods on the GQA dataset and show that the integrated methods effectively mitigate the performance trade-off between interpretability and answer accuracy, while also achieving strong co-occurrences between answer and question tokens. Furthermore, we conduct a human evaluation to assess the interpretability of the generated subgraphs using a comparative setting with the extended Bradley-Terry model, showing that the answer and question token co-occurrence metrics strongly correlate with human preferences. Our source code is publicly available.

The alignment between human objectives and machine learning models built on these objectives is a crucial yet challenging problem for achieving Trustworthy AI, particularly when preparing for superintelligence (SI). First, given that SI does not exist today, empirical analysis for direct evidence is difficult. Second, SI is assumed to be more intelligent than humans, capable of deceiving us into underestimating its intelligence, making output-based analysis unreliable. Lastly, what kind of unexpected property SI might have is still unclear. To address these challenges, we propose the Superficial Consciousness Hypothesis under Information Integration Theory (IIT), suggesting that SI could exhibit a complex information-theoretic state like a conscious agent while unconscious. To validate this, we use a hypothetical scenario where SI can update its parameters "at will" to achieve its own objective (mesa-objective) under the constraint of the human objective (base objective). We show that a practical estimate of IIT's consciousness metric is relevant to the widely used perplexity metric, and train GPT-2 with those two objectives. Our preliminary result suggests that this SI-simulating GPT-2 could simultaneously follow the two objectives, supporting the feasibility of the Superficial Consciousness Hypothesis.

Given the global prevalence of cardiovascular diseases, there is a pressing need for easily accessible early screening methods. Typically, this requires medical practitioners to investigate heart auscultations for irregular sounds, followed by echocardiography and electrocardiography tests. To democratize early diagnosis, we present a user-friendly solution for abnormal heart sound detection, utilizing mobile phones and a lightweight neural network optimized for on-device inference. Unlike previous approaches reliant on specialized stethoscopes, our method directly analyzes audio recordings, facilitated by a novel architecture known as IConNet. IConNet, an Interpretable Convolutional Neural Network, harnesses insights from audio signal processing, enhancing efficiency and providing transparency in neural pattern extraction from raw waveform signals. This is a significant step towards trustworthy AI in healthcare, aiding in remote health monitoring efforts.

The AI safety literature is full of examples of powerful AI agents that, in blindly pursuing a specific and usually narrow objective, ends up with unacceptable and even catastrophic collateral damage to others. In this paper, we consider the problem of social harms that can result from actions taken by learning and utility-maximising agents in a multi-agent environment. The problem of measuring social harms or impacts in such multi-agent settings, especially when the agents are artificial generally intelligent (AGI) agents, was listed as an open problem in Everitt et al, 2018. We attempt a partial answer to that open problem in the form of market-based mechanisms to quantify and control the cost of such social harms. The proposed setup captures many well-studied special cases and is more general than existing formulations of multi-agent reinforcement learning with mechanism design in two ways: (i) the underlying environment is a history-based general reinforcement learning environment like in AIXI; (ii) the reinforcement-learning agents participating in the environment can have different learning strategies and planning horizons. To demonstrate the practicality of the proposed setup, we survey some key classes of learning algorithms and present a few applications, including a discussion of the Paperclips problem and pollution control with a cap-and-trade system.