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Nanoporous materials (NPMs) are suitable for solving some of the society&#39;s biggest challenges including carbon capture and conversion, storing hydrogen and methane, and sensing gases. The key challenge in discovering high-performing NPMs for a target application is that making and evaluating candidate NPMs requires performing resource-expensive wet-lab experiments. We consider the problem of discovering NPMs using existing experimental data of NPM evaluations. The overall goal is to find better NPMs than the best NPMs from the past experimental data. A simple approach is to create a surrogate model to match the objective values on the given dataset and employ it to score candidate NPMs to discover optimized NPMs. However, this surrogate model will fail because it does not have the appropriate search bias for the goal of optimization. To address this challenge, we propose a novel surrogate modeling approach that combines value matching loss with an optimization bias as regularizer. The key idea is to algorithmically realize search bias is to mimic the search behavior of monotonically increasing sequences of NPMs from the given dataset. Experiments on multiple real-world NPM discovery tasks demonstrate that our proposed surrogate model discovers significantly better NPMs than baselines including value matching surrogate model and one-step Bayesian optimization.

AAAI 2026

Nanoporous Materials Discovery via Search Bias-Guided Surrogate Modeling

search-bias

surrogate model

environmental sustainability

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The AOAC Annual Meeting & Exposition provides unparalleled professional development, networking, and collaboration in methods-based science.

Nanoporous materials (NPMs) are suitable for solving some of the society's biggest challenges including carbon capture and conversion, storing hydrogen and methane, and sensing gases. The key challenge in discovering high-performing NPMs for a target application is that making and evaluating candidate NPMs requires performing resource-expensive wet-lab experiments. We consider the problem of discovering NPMs using existing experimental data of NPM evaluations. The overall goal is to find better NPMs than the best NPMs from the past experimental data. A simple approach is to create a surrogate model to match the objective values on the given dataset and employ it to score candidate NPMs to discover optimized NPMs. However, this surrogate model will fail because it does not have the appropriate search bias for the goal of optimization. To address this challenge, we propose a novel surrogate modeling approach that combines value matching loss with an optimization bias as regularizer. The key idea is to algorithmically realize search bias is to mimic the search behavior of monotonically increasing sequences of NPMs from the given dataset. Experiments on multiple real-world NPM discovery tasks demonstrate that our proposed surrogate model discovers significantly better NPMs than baselines including value matching surrogate model and one-step Bayesian optimization.

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A widespread social sentiment suggests our world operates like a "makeshift world" —a system rife with hidden incompetence. Is this perception an inevitable outcome of our information ecosystem? This paper presents a formal mathematical theory to answer this question affirmatively. We model belief dynamics as a system of interacting agents governed by two operators: (1) an Attentional Update Operator formalizing how negatively biased information is assimilated, and (2) a Social Aggregation Operator modeling belief fusion over a network. Our main contribution is a rigorous proof: under minimal systemic negative bias and standard network connectivity, the collective belief system is a contraction mapping, guaranteed to converge to a unique pessimistic fixed-point that perceives the world as incompetent, regardless of objective truth. This work establishes a mathematical foundation for understanding systemic perceptual biases with applications to platform design and policy.

The Fixed-Point of Distrust: A Formal Theory of Perceived Systemic Incompetence

For the past two decades, sustainability and carbon reduction have emerged as critical factors for data center (DC) design and operation.
A set of advances has been encapsulated in green DCs with the onsite generation of renewable energy and efficient cooling systems.
In this paper, we study how to apply Deep Reinforcement Learning (DRL) to optimize green DC operation. 
Green DC management is typically an infinite-horizon problem with exogenous stochastic input processes. 
We propose EA, a framework that applies DRL to the typical infinite-horizon problem without discounting.
EA approximates the infinite-horizon problem with a finite-horizon one. In this approach, it is important to avoid actions optimized for the end of the finite-horizon problem but inappropriate for the true infinite-horizon one. EA addresses this challenge by combining a stationary policy with the fact that green DC management has repeating patterns (e.g., daily temperature, solar energy generation, and workload). 
We apply EA to the management of a green DC with onsite solar energy generation and a hybrid cooling system that includes ``free'' cooling. Evaluation results show that EA successfully learns important principles such as delaying deferrable jobs to solar-rich times and gracefully maintaining inside temperature. Further, EA outperforms three state-of-the-art DRL algorithms, realizing the greatest benefits on days with high outside temperature and high solar generation. While we evaluate EA in the specific context of a green DC, we believe that EA is a promising approach for more general system management settings.

EA: Managing Green Data Centers Using Deep Reinforcement Learning Without Discounting

Graph neural networks (GNNs) excel at modeling graph-structured data but often inherit and amplify biases, leading to substantial efforts in developing fair GNNs. However, most existing approaches assume full access to sensitive attribute information, which is often impractical in real-world scenarios due to privacy concerns or risks of discrimination. To address this limitation, this paper focuses on graph fairness with limited sensitive attribute information, ensuring applicability to real-world contexts where current methods fall short. Specifically, we introduce an innovative fairness optimization strategy, propose a novel framework named FGLISA, and provide a theoretical perspective linking limited sensitive attribute information access to fairness objectives, thus enabling fair graph learning in real-world applications with limited sensitive attribute information. Comprehensive experiments on diverse real-world datasets and tasks validate the effectiveness of our approach in achieving both fairness and predictive performance.

Fair Graph Learning with Limited Sensitive Attribute Information

Detecting depression through social media is a complex task, as noisy user-generated content creates significant interference between persistent depressive patterns and transient emotional expressions. Two main challenges arise: First, negative mood indicators are not exclusive to depressed individuals, making it difficult to distinguish between pathological symptoms and situational emotional variations. Second, existing static models fail to adapt to diverse user expression styles and effectively filter out confounding noise from posts by non-depressed individuals. This results in conventional approaches either overfitting to superficial emotional cues or overlooking subtle long-term symptom progression. To address these issues, we propose the Adversarial Learning Enhanced Stability-aware Routing Transformer for Adaptive Depression Detection(ALERT), a novel framework integrating adaptive attention routing and adversarial learning to enhance robustness against confounding mood signals. Specifically, ALERT employs a stability-aware dynamic routing mechanism to annotate user-specific mood valence trends, providing a structured representation of affective progression over time. An adversarial learning module then leverages these mood-based representations to distinguish between expressions indicative of persistent depressive mood and variations in situational mood states, ensuring adaptability to diverse user behaviors. Experimental results on public social media datasets demonstrate that ALERT outperforms state-of-the-art methods in depression detection, effectively reducing false alarm from transient mood states and improving classification accuracy.

ALERT: Adversarial Learning Enhanced Stability-aware Routing Transformer for Adaptive Depression Detection

Hate speech detection on social media faces challenges in both accuracy and explainability, especially for underexplored Indic languages. We propose a novel explainability-guided training framework, X-MuTeST (eXplainable Multilingual haTe Speech deTection), for hate speech detection that combines high-level semantic reasoning from large language models (LLMs) with traditional attention-enhancing techniques. We extend this research to Hindi and Telugu alongside English by providing benchmark human-annotated rationales for each word to justify the assigned class label. The X-MuTeST explainability method computes the difference between the prediction probabilities of the original text and those of unigrams, bigrams, and trigrams. Final explanations are computed as the union between LLM explanations and X-MuTeST explanations. We show that leveraging human rationales during training enhances both classification performance and the model’s explainability. Moreover, combining human rationales with our explainability method to refine the model’s attention yields further improvements. We evaluate explainability using Plausibility metrics such as Token-F1 and IOU-F1, and Faithfulness metrics such as Comprehensiveness and Sufficiency. By focusing on under-resourced languages, our work advances hate speech detection across diverse linguistic contexts. Our dataset includes token-level rationale annotations for 6,004 Hindi, 4,492 Telugu, and 6,334 English samples.

X-MuTeST: A Multilingual Benchmark for Explainable Hate Speech Detection and a Novel LLM-Consulted Explanation Framework

Forecasting geostationary infrared brightness temperature sequences from historical observations is a significant and challenging task. 
By analyzing these predictions, cloud evolution, convective activity, and atmospheric radiative states can be revealed in advance, offering high potential value in domains such as weather nowcasting, energy management, and disaster monitoring. 
Recently, artificial intelligence techniques have provided valuable insights into this task. However, as a nascent research area, the lack of a standardized, high-quality benchmark has significantly impeded progress. Moreover, training existing deep learning models for this task remains computationally expensive due to the complexity of their network architectures and modeling mechanisms. To address these challenges, we introduce a new benchmark, FY4ABTSeq, and propose a lightweight prediction model, WavePredNet. Specifically, FY4ABTSeq comprises three sub-datasets designed to respectively evaluate prediction performance under short-term, medium-term, and long-term scenarios. Meanwhile, WavePredNet effectively captures multi-scale dynamics, including both low- and high-frequency components with low computational costs while delivering exceptional performance. Datasets and codes are in the supplementary files.

Efficient Forecasting of Geostationary Infrared Brightness Temperature Sequences: A Benchmark and a Lightweight Model

Road network representation learning (RNRL) has attracted increasing attention from both researchers and practitioners as various spatiotemporal tasks are emerging. Recent advanced methods leverage Graph Neural Networks (GNNs) and contrastive learning to characterize the spatial structure of road segments in a self-supervised paradigm. However, spatial heterogeneity and temporal dynamics of road networks raise severe challenges to the neighborhood smoothing mechanism of self-supervised GNNs. To address these issues, we propose a Dual-branch Spatial-Temporal self-supervised representation framework for enhanced road representations, termed as DST. On one hand, DST designs a mix-hop transition matrix for graph convolution to incorporate dynamic relations of roads from trajectories. Besides, DST contrasts road representations of the vanilla road network against that of hypergraphs in a spatial self-supervised way. The hypergraph is newly built based on three types of hyperedges to capture long-range relations. On the other hand, DST performs next token prediction as the temporal self-supervised task on the sequences of traffic dynamics based on a causal Transformer, which is further regularized by differentiating traffic modes of weekdays from those of weekends. Extensive experiments against state-of-the-art methods verify the superiority of our proposed framework. Moreover, the comprehensive spatiotemporal modeling facilitates DST to excel in zero-shot learning scenarios.

Dual-branch Spatial-Temporal Self-supervised Representation for Enhanced Road Network Learning

Supply chains are integral to global economic stability, yet disruptions can swiftly propagate through interconnected networks, resulting in substantial economic impacts. Accurate and timely inference of supply chain resilience—the capability to maintain core functions during disruptions—is crucial for proactive risk mitigation and robust network design. However, existing approaches lack effective mechanisms to infer supply chain resilience without explicit system dynamics and struggle to represent the higher-order, multi-entity dependencies inherent in supply chain networks. These limitations motivate the definition of a novel problem and the development of targeted modeling solutions. To address these challenges, we formalize a novel problem: Supply Chain Resilience Inference (SCRI), defined as predicting supply chain resilience using hypergraph topology and observed inventory trajectories without explicit dynamic equations. To solve this problem, we propose the Supply Chain Resilience Inference Hypergraph Network (SC-RIHN), a novel hypergraph-based model leveraging set-based encoding and hypergraph message passing to capture multi-party firm-product interactions. Comprehensive experiments demonstrate that SC-RIHN significantly outperforms traditional MLP, representative graph neural network variants, and ResInf baselines across synthetic benchmarks, underscoring its potential for practical, early-warning risk assessment in complex supply chain systems.

Resilience Inference for Supply Chains with Hypergraph Neural Network

Accurate forecasting of the grid carbon intensity factor (CIF) is critical for enabling demand-side management and reducing emissions in modern electricity systems. Leveraging multiple interrelated time series, CIF prediction is typically formulated as a multivariate time series forecasting problem. Despite advances in deep learning-based methods, it remains challenging to capture the fine-grained local-temporal dependencies, dynamic higher-order cross-variable dependencies, and complex multi-frequency patterns for CIF forecasting. To address these issues, we propose a novel model that integrates two parallel modules: 1) one enhances the extraction of local-temporal dependencies under multi-frequency by applying multiple wavelet-based convolutional kernels to overlapping patches of varying lengths; 2) the other captures dynamic cross-variable dependencies under multi-frequency to model how inter-variable relationships evolve across the time-frequency domain. Evaluations on four representative electricity markets from Australia, featuring varying levels of renewable penetration, demonstrate that the proposed method outperforms the state-of-the-art models. An ablation study further validates the complementary benefits of the two proposed modules. Designed with built-in interpretability, the proposed model also enables better understanding of its predictive behavior, as shown in a case study where it adaptively shifts attention to relevant variables and time intervals during a disruptive event.

Improving Day-Ahead Grid Carbon Intensity Forecasting by Joint Modeling of Local-Temporal and Cross-Variable Dependencies Across Different Frequencies

Equitably allocating limited resources in high-stakes domains—such as education, employment, and healthcare—requires balancing short-term utility with long-term impact, while accounting for delayed outcomes, hidden heterogeneity, and ethical constraints. However, most learning-based allocation frameworks either assume immediate feedback or ignore the complex interplay between individual characteristics and intervention dynamics. We propose a novel bi-level contextual bandit framework for individualized resource allocation under delayed feedback, designed to operate in real-world settings with dynamic populations, capacity constraints, and time-sensitive impact. At the meta level, the model optimizes subgroup-level budget allocations to satisfy fairness and operational constraints. At the base level, it identifies the most responsive individuals within each group using a neural network trained on observational data, while respecting cooldown windows and delayed treatment effects modeled via resource-specific delay kernels. By explicitly modeling temporal dynamics and feedback delays, the algorithm continually refines its policy as new data arrive, enabling more responsive and adaptive decision-making. We validate our approach on two real-world datasets from education and workforce development, showing that it achieves higher cumulative outcomes, better adapts to delay structures, and ensures equitable distribution across subgroups. Our results highlight the potential of delay-aware, data-driven decision-making systems to improve institutional policy and social welfare.

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