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Zhengyu Chen, Yudong Wang, Teng Xiao, Ruochen Zhou, Xusheng Yang, Wei Wang, Zhifang Sui, Jingang Wang

Recent advancements in improving the reasoning capabilities of Large Language Models have underscored the efficacy of Process Reward Models (PRMs) in addressing intermediate errors through structured feedback mechanisms. This study analyzes PRMs from multiple perspectives, including training methodologies, scalability, and generalization capabilities. We investigate the interplay between pre-training and reward model training FLOPs to assess their influence on PRM efficiency and accuracy in complex reasoning tasks. Our analysis reveals a pattern of diminishing returns in performance with increasing PRM scale, highlighting the importance of balancing model size and computational cost. Furthermore, the diversity of training datasets significantly impacts PRM performance, emphasizing the importance of diverse data to enhance both accuracy and efficiency. We further examine test-time scaling strategies, identifying Monte Carlo Tree Search as the most effective method when computational resources are abundant, while Best-of-N Sampling serves as a practical alternative under resource-limited conditions. Notably, our findings indicate that PRMs trained on mathematical datasets exhibit performance comparable to those tailored for code generation, suggesting robust cross-domain generalization. Employing a gradient-based metric, we observe that PRMs exhibit a preference for selecting responses with similar underlying patterns, further informing their optimization.

Xufei Tian, Wenli Du, Shaoyi Yang, Han Hu, Hui Xin, Shifeng Qu, Ke Ye

Process simulation is a critical cornerstone of chemical engineering design. Current automated chemical design methodologies focus mainly on various representations of process flow diagrams. However, transforming these diagrams into executable simulation flowsheets remains a time-consuming and labor-intensive endeavor, requiring extensive manual parameter configuration within simulation software. In this work, we propose a novel multi-agent workflow that leverages the semantic understanding capabilities of large language models(LLMs) and enables iterative interactions with chemical process simulation software, achieving end-to-end automated simulation from textual process specifications to computationally validated software configurations for design enhancement. Our approach integrates four specialized agents responsible for task understanding, topology generation, parameter configuration, and evaluation analysis, respectively, coupled with Enhanced Monte Carlo Tree Search to accurately interpret semantics and robustly generate configurations. Evaluated on Simona, a large-scale process description dataset, our method achieves a 31. 1% improvement in the simulation convergence rate compared to state-of-the-art baselines and reduces the design time by 89. 0% compared to the expert manual design. This work demonstrates the potential of AI-assisted chemical process design, which bridges the gap between conceptual design and practical implementation. Our workflow is applicable to diverse process-oriented industries, including pharmaceuticals, petrochemicals, food processing, and manufacturing, offering a generalizable solution for automated process design.

Xuan Zhang, Zhijian Zhou, Weidi Xu, Yanting Miao, Chao Qu, Yuan Qi

Enabling neural networks to learn complex logical constraints and fulfill symbolic reasoning is a critical challenge. Bridging this gap often requires guiding the neural network’s output distribution to move closer to the symbolic constraints. While diffusion models have shown remarkable generative capability across various domains, we employ the powerful architecture to perform neuro-symbolic learning and solve logical puzzles. Our diffusion-based pipeline adopts a two-stage training strategy: the first stage focuses on cultivating basic reasoning abilities, while the second emphasizes systematic learning of logical constraints. To impose hard constraints on neural outputs in the second stage, we formulate the diffusion reasoner as a Markov decision process and innovatively fine-tune it with an improved proximal policy optimization algorithm. We utilize a rule-based reward signal derived from the logical consistency of neural outputs and adopt a flexible strategy to optimize the diffusion reasoner's policy. We evaluate our methodology on some classical symbolic reasoning benchmarks, including Sudoku, Maze, pathfinding and preference learning. Experimental results demonstrate that our approach achieves outstanding accuracy and logical consistency among neural networks.

Bo Zeng, Zhi Pang, Yuyang Zhang, Kai Zhao, Tian Wu, Geying Yang, Lina Wang, Run Wang

In recent years, transformer-based models have achieved remarkable success in sensitive domains, including healthcare, finance and personalized services, but their deployment raises significant privacy concerns. Existing secure inference studies have introduced cryptographic techniques such as Homomorphic Encryption (HE) and Secure Multi-Party Computation (MPC). However, these approaches either target isolated model components or incur prohibitive computational and communication overheads, failing to support latency-sensitive or resource-limited environments. In our investigation, we identify substantial redundancy in the nonlinear operations and their alternation with linear layers in deep learning. Motivated by this observation, we propose PCFormer, a universal optimization methodology tailored for sequences of linear and nonlinear computations in the Transformer. PCFormer introduces structure-aware partition and combination techniques specially designed for Multi-Head Attention (MHA) and Feed-Forward Network (FFN). Specifically, we reveal the discrete sources of redundancy in the Softmax and GeLU functions during inference, implementing partitions at the token and channel levels, respectively. Subsequently, these reductions are then combined with the preceding and succeeding linear operations, thereby enhancing both computational and communication efficiency. Experimental results on GLUE benchmarks demonstrate that PCFormer achieves a 1.9× speedup in both computation and communication without compromising accuracy, compared to existing privacy-preserving Transformer frameworks. Furthermore, we demonstrate that PCFormer generalizes effectively to other deep learning architectures involving structured linear-nonlinear compositions under cryptographic constraints.

Fei Ye, YongCheng Zhong, Qihe Liu, Adrian G. Bors, JingLing Sun, Jinyu Guo, ShiJie Zhou

Continuous learning constitutes a fundamental capability of artificial intelligence systems, enabling them to incrementally assimilate novel information without succumbing to catastrophic forgetting. Recent research has leveraged Pre-Trained Models (PTMs) to enhance continual learning efficacy. Nevertheless, prevailing methodologies typically depend on a singular pre-trained backbone and freeze all pre-trained parameters to mitigate network forgetting, thereby constraining adaptability to emerging tasks. In this study, we introduce an innovative PTM-based framework featuring a Dual-Representation Backbone Architecture (DRBA), which integrates both invariant and evolved representation networks to concurrently capture static and dynamic features. Building upon DRBA, we propose an Adaptive and Expandable Mixture Model (AEMM) that incrementally incorporates new expert modules with minimal parameter overhead to accommodate the learning of each novel task. To further augment adaptability, we develop a Dynamic Adaptive Representation Fusion Mechanism (DARFM) that processes outputs from both representation networks and autonomously generates data-driven adaptive weights, optimizing the contribution of each representation. This mechanism yields an adaptive, semantically enriched composite representation, thereby maximizing positive knowledge transfer. Additionally, we propose a Dynamic Knowledge Calibration Mechanism (DKCM), comprising prediction and representation calibration processes, to ensure consistency in both predictions and feature representations. This approach achieves a balance between stability and plasticity, even when learning complex datasets. Empirical evaluations substantiate that the proposed approach attains state-of-the-art performance.

Jie Yang, Junxiong Zhang, Kun Qian, Qingyu Yang, Weikai Li, Zhen Cheng

With the rapid advancement of deep learning, drug target interaction (DTI) prediction has seen substantial performance enhancements. However, existing methodologies face a critical, yet unaddressed challenge, i.e., the Modality Reliability Gap. Such a gap arises from the unpredictable variance in the informativeness and reliability of 1D sequence versus 3D structural data across different drug-target pairs, critically limiting model robustness and domain generalization capabilities. To overcome it, we introduce DrugCMF, a novel Drug-Target interaction prediction method via Confidence-aware Multimodal Fusion framework designed specifically to bridge the Modality Reliability Gap. Specifically, the DrugCMF employs a four-stage approach: (1) it extracts rich features by utilizing four pre-trained models to obtain token-level embeddings from both 1D sequences and 3D structures. (2) it preserves modality informativeness by independently learning interaction patterns within each modality through a Token-level Interaction module. (3) it explicitly quantifies the reliability gap by employing a novel confidence estimation mechanism to dynamically learn weights for each modality. (4) it bridges the gap by using these confidence scores to guide a learnable cross-modal fusion module, adaptively fusing information from the most trustworthy source. By methodically addressing the Modality Reliability Gap, DrugCMF significantly outperforms SOTA methods.

Yun Xin, Jianfeng Lu, Gang Li, Shuqin Cao, Guanghui Wen, Kehao Wang

With the increasing application of high-stakes decisionmaking application in Federated Learning (FL), ensuring fairness across different populations to prevent biases against certain groups has become crucial. However, achieving group fairness (GF) in FL presents a formidable challenge due to its decentralization, which complicates the global GF estimation by the server. Moreover, distrust and fragility hinder the server from gathering GF values from unreliable clients. This challenge motivates our proposal of OursFed, a provable GF-aware FL framework that integrates a privacy pairbased contract and robust GF estimation method to address issues of distrust and fragility. Methodologically, we categorize client unreliability into two categories: active unreliability stemming from distrust and passive unreliability arising from fragility. To mitigate active unreliability, we design a privacy pair-based contract to guarantee truthful GF reporting, and enhance multivariate analysis by identifying relationships among multiple private data. To counteract passive unreliability, we develop a robust GF estimation using non-parametric techniques to smooth data and estimate probability densities and regression functions, improving per-client GF accuracy under multi-dimensional data perturbation. Theoretically, we demonstrate the efficacy of OursFed by analyzing its convergence, GF stability, and accuracy deviation. Experimentally, evaluations on two real datasets show that OursFed improves GF by 28.61% with at most 2.7% trade-off versus state-ofthe-art baselines, and synthetic experiments further confirm its effectiveness in handling fragility and distrust.

Askar Tsyganov, Evgeny Frolov, Sergey Samsonov, Maxim Rakhuba

In this paper, we propose new randomized algorithms for estimating the two-to-infinity and one-to-two norms in a matrix-free setting, using only matrix-vector multiplications. Our methods are based on appropriate modifications of Hutchinson's diagonal estimator and its Hutch++ version. We provide oracle complexity bounds for both modifications. We further illustrate the practical utility of our algorithms for Jacobian-based regularization in deep neural network training on image classification tasks. We also demonstrate that our methodology can be applied to mitigate the effect of adversarial attacks in the domain of recommender systems.

Gabriela Ben Melech Stan, Estelle Aflalo, Avinash Madasu, Vasudev Lal, Phillip Howard

Training models on synthetic data has emerged as an increasingly important strategy for improving the performance of generative AI. This approach is particularly helpful for large multimodal models (LMMs) due to the relative scarcity of high-quality paired image-text data compared to language-only data. While a variety of methods have been proposed for generating large multimodal datasets, they do not tailor the synthetic data to address specific deficiencies in the reasoning abilities of LMMs which will be trained with the generated dataset. In contrast, humans often learn in a more efficient manner by seeking out examples related to the types of reasoning where they have failed previously. Inspired by this observation, we propose a new approach for synthetic data generation which is grounded in the analysis of an existing LMM's reasoning failures. Our methodology leverages frontier models to automatically analyze errors produced by a weaker LMM and propose new examples which can be used to correct the reasoning failure via additional training, which are then further filtered to ensure high quality. We generate a large multimodal instruction tuning dataset containing over 553k examples using our approach and conduct extensive experiments demonstrating its utility for improving the performance of LMMs on multiple downstream tasks. Our results show that models trained on our synthetic data can even exceed the performance of LMMs trained on an equivalent amount of additional real data, demonstrating the high value of generating synthetic data targeted to specific reasoning failure modes in LMMs.

Gleb Molodtsov, Daniil Medyakov, Sergey Skorik, Nikolas Khachaturov, Shahane Tigranyan, Vladimir Aletov, Aram Avetisyan, Martin Takáč, Aleksandr Beznosikov

Recent advancements in machine learning have improved performance while also increasing computational demands. While federated and distributed setups address these issues, their structures remain vulnerable to malicious influences. In this paper, we address a specific threat: Byzantine attacks, wherein compromised clients inject adversarial updates to derail global convergence. We combine the concept of trust scores with trial function methodology to dynamically filter outliers. Our methods address the critical limitations of previous approaches, allowing operation even when Byzantine nodes are in the majority. Moreover, our algorithms adapt to widely used scaled methods such as Adam and RMSProp, as well as practical scenarios, including local training and partial participation. We validate the robustness of our methods by conducting extensive experiments on both public datasets and private ECG data collected from medical institutions. Furthermore, we provide a broad theoretical analysis of our algorithms and their extensions to the aforementioned practical setups. The convergence guaranties of our methods are comparable to those of classical algorithms developed without Byzantine interference.

Nelson Ma, Junyu Xuan, Guangquan Zhang, Jie Lu

Skill discovery has emerged as a popular route for unsupervised reinforcement learning (URL), offering agents a diverse, reusable set of behaviours learned before any task-specific reward is experienced. However, existing methodologies tend to favour either categorical codes or unimodal skill priors, which simplifies training at the cost of limiting the variety of behaviours they can represent. We introduce Discovery of Mixture Skills (DiMS), a URL algorithm that learns a latent Gaussian mixture by training a Gaussian Mixture Variational Autoencoder (GMVAE) in tandem with the unsupervised policy. In DiMS, a hierarchical GMVAE simultaneously discovers clusters of skills, while an auxiliary macro-latent dynamically positions mixture components to prevent mode collapse. A joint loss term combining log-likelihood and curiosity rewards enables simultaneous updates of representation and policy while improving exploration. Experiments on the Unsupervised Reinforcement Learning Benchmark (URLB) show that DiMS consistently outperforms a wide range of state-of-the-art baselines. Ablation studies confirm that the mixture prior is critical to these gains, and that DiMS is robust to alternative exploration bonuses. Overall, our results suggest that Gaussian mixture skill priors offer a compelling foundation for future unsupervised RL.

Renjie Lin, Hongzhi He, Yilin Wu, Shide Du, Le Zhang

Significant efforts have been focused on enhancing the utilization of multiple node features and topological structures in multi-view graph learning through explicit model-driven and implicit deep learning-based methodologies. The former excels in embedding prior knowledge, thereby offering theoretical interpretability but is limited in application flexibility due to manual parameter selection. In contrast, the latter leverages automatic differentiation, providing greater flexibility but lacking theoretical interpretability due to their opaque nature. Motivated by these observations, we propose an interpretable deep unfolding network for mutual-benefit multi-view graph learning, aiming to combine the strengths of both approaches. Specifically, we employ the Alternating Direction Method of Multipliers (ADMM) to solve a multi-view graph learning model with sparse and low-rank constraints. This solution is then integrated into deep unfolding networks to enhance interpretability. Furthermore, we convert optimization conditions into implicit losses and utilize automatic differentiation to update parameters, reducing the need for manual tuning and increasing flexibility. This integration optimizes multi-view learning for a graph representation that balances interpretability and flexibility. Empirical evaluations on six diverse datasets demonstrate the effectiveness and superiority of the proposed method over state-of-the-art approaches.

Yu-sheng Li, Xincen Duan, Beili Wang, Wei Guo, Han-jia Ye

Accurate medical diagnosis often relies on both textual self-reported symptoms and structured medical examination results of patients. However, these examinations vary significantly in cost—measured in time, money, or patient discomfort---creating a challenging trade-off between diagnostic accuracy and resource efficiency. To address this issue, we propose a dynamic diagnostic framework that incrementally selects medical examinations based on individual characteristics of each patient. Starting with textual self-reported symptoms and basic demographic, the system determines follow-up examinations step-by-step, improving accuracy while minimizing additional costs. Specifically, we introduce Dynamic feature selection with Instance-Specific Cost sensitivity (DISC). DISC treats each examination as a feature and learns to acquire them sequentially to optimize predictive performance under personalized cost constraints. To support richer clinical understanding, we further develop a multimodal framework that integrates unstructured self-reported symptom text with structured medical examination data. We conduct experiments on 680,000 patients with 43 million medical examination records, demonstrating that DISC high diagnostic accuracy even when accounting for examination costs. Our work provides substantial momentum for the advancement of AI in healthcare, offering both methodological and practical foundations that can significantly accelerate the deployment of intelligent, cost-aware diagnostic systems in real-world clinical settings.

Hanxi Guo, Hao Wang, Tao Song, Tianhang Zheng, Yang Hua, Haibing Guan, Xiangyu Zhang

Federated learning (FL) protects data privacy by enabling distributed model training without direct access to client data. However, its distributed nature makes it vulnerable to model and data poisoning attacks. While numerous defenses filter malicious clients using statistical metrics, they overlook the role of model redundancy, where not all parameters contribute equally to the model and attack performance. Current attacks manipulate all model parameters uniformly, making them more detectable, while defenses focus on the overall statistics of client updates, leaving gaps for more sophisticated attacks. We propose an attack-agnostic augmentation method to enhance the stealthiness and effectiveness of existing poisoning attacks in FL, exposing flaws in current defenses and highlighting the need for fine-grained FL security. Our three-stage methodology, including pill construction, pill poisoning, and pill injection, injects poison into a compact subnet (i.e., pill) of the global model during the iterative FL training. Experimental results show that FL poisoning attacks enhanced by our method can bypass 8 state-of-the-art (SOTA) defenses, gaining an up to 7x error rate increase, as well as on average a more than 2x error rate increase on both IID and non-IID data, in both cross-silo and cross-device FL systems.

Bogdan Groza, Patricia Iosif, Lucian Popa

Identifying in-vehicle electronic control units based on voltage characteristics has been the subject of extensive research in cybersecurity. However, the results reported so far generally depend on restricted datasets and supervised learning. In this work, we show that clustering, i.e., unsupervised learning, of voltage characteristics, is in fact more challenging when done on a larger pool of electronic control units as several out-of-the-box clustering methods and metrics will fail to determine the correct number of clusters when exerted over a large dataset. To overcome this issue, we propose a new methodology that takes advantage of domain-specific constraints, which guide the search toward the correct number of electronic control units in a car, or even in a larger pool of units from several cars. We introduce two new metrics: correctness, which measures the success ratio with respect to the constraints, and divergence, which measures the consistency of the clustering, and show that they provide a strong indication for the optimal number of clusters. In this specific context, both metrics prove to be more reliable than the widely used Silhouette score, Davies-Bouldin and Calinski-Harabas indexes. We successfully test our methodology on the largest dataset available today for in-vehicle voltage characteristics and discover new insights regarding the number of devices.

Bram Grooten, Patrick MacAlpine, Kaushik Subramanian, Peter Stone, Peter R. Wurman

Generalization to unseen environments is a significant challenge in the field of robotics and control. In this work, we focus on contextual reinforcement learning, where agents act within environments with varying contexts, such as self-driving cars or quadrupedal robots that need to operate in different terrains or weather conditions than they were trained for. We tackle the critical task of generalizing to out-of-distribution (OOD) settings, without access to explicit context information at test time. Recent work has addressed this problem by training a context encoder and a history adaptation module in separate stages. While promising, this two-phase approach is cumbersome to implement and train. We simplify the methodology and introduce SPARC: single-phase adaptation for robust control. We test SPARC on varying contexts within the high-fidelity racing simulator Gran Turismo 7 and wind-perturbed MuJoCo environments, and find that it achieves reliable and robust OOD generalization.

Joseph Giovanelli, Giuseppe Pisano, Roberta Calegari

AI systems can perpetuate and amplify existing biases and discrimination, prompting academic efforts to develop mitigation techniques. Despite progress, real-world deployments often expose limitations in current methods and tools--- overlooking preprocessing, adopting poor evaluation protocols, and failing to integrate domain knowledge. These gaps hinder the effectiveness and reproducibility of fairness solutions. AutoML has emerged as a promising approach to optimize AI pipelines and provide an evaluation framework. However, challenges persist, especially around: intersectionality support, explainability, and stakeholder engagement, which are crucial for fairness and human-centric AI development. We introduce HAMLET4Fairness, integrating AutoML with human-centered approaches grounded in logic and argumentation. This enhances interactivity and transparency in AI pipeline optimization while supporting intersectional fairness. HAMLET4Fairness leverages multi-objective optimization and bounds the search space by user-defined constraints, adapting the CRISP-DM methodology for co-design and collaborative problem solving. We validate HAMLET4Fairness through the well-known case studies in the literature and provide insights into how preprocessing choices affect fairness.

Luca-Andrei Fechete, Mohamed Sana, Fadhel Ayed, Nicola Piovesan, Wenjie Li, Antonio De Domenico, Tareq Si Salem

Conventional time-series forecasting methods typically aim to minimize overall prediction error, without accounting for the varying importance of different forecast ranges in downstream applications. We propose a training methodology that enables forecasting models to adapt their focus to application-specific regions of interest at inference time, without retraining. The approach partitions the prediction space into fine-grained segments during training, which are dynamically reweighted and aggregated to emphasize the target range specified by the application. Unlike prior methods that predefine these ranges, our framework supports flexible, on-demand adjustments. Experiments on standard benchmarks and a newly collected wireless communication dataset demonstrate that our method not only improves forecast accuracy within regions of interest but also yields measurable gains in downstream task performance. These results highlight the potential for closer integration between predictive modeling and decision-making in real-world systems.

Yu Chen, Hongxu Zhu, Jiadong Wang, Kainan Chen, Xinyuan Qian

Audio-visual sound source localization (AV-SSL) estimates the position of sound sources by fusing auditory and visual cues. Current AV-SSL methodologies typically require spatially-paired audio-visual data and cannot selectively localize specific target sources. To address these limitations, we introduce Cross-Instance Audio-Visual Localization (CI-AVL), a novel task that localizes target sound sources using visual prompts from different instances of the same semantic class. CI-AVL enables selective localization without spatially paired data. To solve this task, we propose AV-SSAN, a semantic-spatial alignment framework centered on a Multi-Band Semantic-Spatial Alignment Network (MB-SSA Net). MB-SSA Net decomposes the audio spectrogram into multiple frequency bands, aligns each band with semantic visual prompts, and refines spatial cues to estimate the direction-of-arrival (DoA). To facilitate this research, we construct VGGSound-SSL, a large-scale dataset comprising 13,981 spatial audio clips across 296 categories, each paired with visual prompts. AV-SSAN achieves a mean absolute error of 16.59° and an accuracy of 71.29%, significantly outperforming existing AV-SSL methods.

Ernesto Casablanca, Oliver Schön, Paolo Zuliani, Sadegh Soudjani

Ensuring the safety of AI-enabled systems, particularly in high-stakes domains such as autonomous driving and healthcare, has become increasingly critical. Traditional formal verification tools fall short when faced with systems that embed both opaque, black-box AI components and complex stochastic dynamics. To address these challenges, we introduce LUCID (Learning-enabled Uncertainty-aware Certification of stochastIc Dynamical systems), a verification engine for certifying safety of black-box stochastic dynamical systems from a finite dataset of random state transitions. As such, LUCID is the first known tool capable of establishing quantified safety guarantees for such systems. Thanks to its modular architecture and extensive documentation, LUCID is designed for easy extensibility. LUCID employs a data-driven methodology rooted in control barrier certificates, which are learned directly from system transition data, to ensure formal safety guarantees. We use conditional mean embeddings to embed data into a Reproducing Kernel Hilbert Space (RKHS), where an RKHS ambiguity set is constructed that can be inflated to robustify the result to out-of-distribution behavior. A key innovation within LUCID is its use of a finite Fourier kernel expansion to reformulate a semi-infinite non-convex optimization problem into a tractable linear program. The resulting spectral barrier allows us to leverage the fast Fourier transform to generate the relaxed problem efficiently, offering a scalable yet distributionally robust framework for verifying safety. LUCID thus offers a robust and efficient verification framework, able to handle the complexities of modern black-box systems while providing formal guarantees of safety. These unique capabilities are demonstrated on challenging benchmarks.