Knowledge graphs (KGs) are ubiquitous in numerous real-world applications, and watermarking facilitates protecting intellectual property and preventing potential harm from AI-generated content. Existing watermarking methods mainly focus on static plain text or image data, while they can hardly be applied to dynamic graphs due to spatial and temporal variations of structured data. This motivates us to propose KGMARK, the first graph watermarking framework that aims to generate robust, detectable, and transparent diffusion fingerprints for dynamic KG data. Specifically, we propose a novel clustering-based alignment method to adapt the watermark to spatial variations. Meanwhile, we present a redundant embedding strategy to harden the diffusion watermark against various attacks, facilitating the robustness of the watermark to the temporal variations. Additionally, we introduce a novel learnable mask matrix to improve the transparency of diffusion fingerprints. By doing so, our KGMARK properly tackles the variation challenges of structured data. Experiments on various public benchmarks show the effectiveness of our proposed KGMARK. Our code is available at https://github.com/phrara/kgmark.

The local structure of a protein strongly impacts its function and interactions with other molecules. Therefore, a concise, informative representation of a local protein environment is essential for modeling and designing proteins and biomolecular interactions. However, these environments' extensive structural and chemical variability makes them challenging to model, and such representations remain under-explored. In this work, we propose a novel representation for a local protein environment derived from the intermediate features of atomistic foundation models (AFMs). We demonstrate that this embedding effectively captures both local structure (e.g., secondary motifs), and chemical features (e.g., amino-acid identity and protonation state). We further show that the AFM-derived representation space exhibits meaningful structure, enabling the construction of data-driven priors over the distribution of biomolecular environments. Finally, in the context of biomolecular NMR spectroscopy, we demonstrate that the proposed representations enable a first-of-its-kind physics-informed chemical shift predictor that achieves state-of-the-art accuracy. Our results demonstrate the surprising effectiveness of atomistic foundation models and their emergent representations for protein modeling beyond traditional molecular simulations. We believe this will open new lines of work in constructing effective functional representations for protein environments.

Collaborative training methods like Federated Learning (FL) and Split Learning (SL) enable distributed machine learning without sharing raw data. However, FL assumes clients can train entire models, which is infeasible for large-scale models. In contrast, while SL alleviates the client memory constraint in FL by offloading most training to the server, it increases network latency due to its sequential nature. Other methods address the conundrum by using local loss functions for parallel client-side training to improve efficiency, but they lack server feedback and potentially suffer poor accuracy. We propose FSL-SAGE (Federated Split Learning via Smashed Activation Gradient Estimation), a new federated split learning algorithm that estimates server-side gradient feedback via auxiliary models. These auxiliary models periodically adapt to emulate server behavior on local datasets. We show that FSL-SAGE achieves a convergence rate of $\mathcal{O}(1/\sqrt{T})$, where $T$ is the number of communication rounds. This result matches FedAvg, while significantly reducing communication costs and client memory requirements. Our empirical results also verify that it outperforms existing state-of-the-art FSL methods, offering both communication efficiency and accuracy.

The non-convexity of the artificial neural network (ANN) training landscape brings inherent optimization difficulties. While the traditional back-propagation stochastic gradient descent (SGD) algorithm and its variants are effective in certain cases, they can become stuck at spurious local minima and are sensitive to initializations and hyperparameters. Recent work has shown that the training of an ANN with ReLU activations can be reformulated as a convex program, bringing hope to globally optimizing interpretable ANNs. However, naively solving the convex training formulation has an exponential complexity, and even an approximation heuristic requires cubic time. In this work, we characterize the quality of this approximation and develop two efficient algorithms that train ANNs with global convergence guarantees. The first algorithm is based on the alternating direction method of multiplier (ADMM). It solves both the exact convex formulation and the approximate counterpart. Linear global convergence is achieved, and the initial several iterations often yield a solution with high prediction accuracy. When solving the approximate formulation, the per-iteration time complexity is quadratic. The second algorithm, based on the "sampled convex programs" theory, solves unconstrained convex formulations and converges to an approximately globally optimal classifier. The non-convexity of the ANN training landscape exacerbates when adversarial training is considered. We apply the robust convex optimization theory to convex training and develop convex formulations that train ANNs robust to adversarial inputs. Our analysis explicitly focuses on one-hidden-layer fully connected ANNs, but can extend to more sophisticated architectures.

Distribution matching (DM) is a versatile domain-invariant representation learning technique that has been applied to tasks such as fair classification, domain adaptation, and domain translation. Non-parametric DM methods struggle with scalability and adversarial DM approaches suffer from instability and mode collapse. While likelihood-based methods are a promising alternative, they often impose unnecessary biases through fixed priors or require explicit density models (e.g., flows) that can be challenging to train. We address this limitation by introducing a novel approach to training likelihood-based DM using expressive score-based prior distributions. Our key insight is that gradient-based DM training only requires the prior's score function -- not its density -- allowing us to train the prior via denoising score matching. This approach eliminates biases from fixed priors (e.g., in VAEs), enabling more effective use of geometry-preserving regularization, while avoiding the challenge of learning an explicit prior density model (e.g., a flow-based prior). Our method also demonstrates better stability and computational efficiency compared to other diffusion-based priors (e.g., LSGM). Furthermore, experiments demonstrate superior performance across multiple tasks, establishing our score-based method as a stable and effective approach to distribution matching. Source code available at https://github.com/inouye-lab/SAUB.

We show the security risk associated with using machine learning classifiers in United States election tabulators. The central classification task in election tabulation is deciding whether a mark does or does not appear on a bubble associated to an alternative in a contest on the ballot. Barretto et al. (E-Vote-ID 2021) reported that convolutional neural networks are a viable option in this field, as they outperform simple feature-based classifiers. Our contributions to election security can be divided into four parts. To demonstrate and analyze the hypothetical vulnerability of machine learning models on election tabulators, we first introduce four new ballot datasets. Second, we train and test a variety of different models on our new datasets. These models include support vector machines, convolutional neural networks (a basic CNN, VGG and ResNet), and vision transformers (Twins and CaiT). Third, using our new datasets and trained models, we demonstrate that traditional white box attacks are ineffective in the voting domain due to gradient masking. Our analyses further reveal that gradient masking is a product of numerical instability. We use a modified difference of logits ratio loss to overcome this issue (Croce and Hein, ICML 2020). Fourth, in the physical world, we conduct attacks with the adversarial examples generated using our new methods. In traditional adversarial machine learning, a high (50% or greater) attack success rate is ideal. However, for certain elections, even a 5% attack success rate can flip the outcome of a race. We show such an impact is possible in the physical domain. We thoroughly discuss attack realism, and the challenges and practicality associated with printing and scanning ballot adversarial examples.

Over the last decade, as we rely more on deep learning technologies to make critical decisions, concerns regarding their safety, reliability and interpretability have emerged. We introduce a novel Neural Argumentative Learning (NAL) architecture that integrates Assumption-Based Argumentation (ABA) with deep learning for image analysis. Our architecture consists of neural and symbolic components. The former segments and encodes images into facts using object-centric learning, while the latter applies ABA learning to develop ABA frameworks enabling predictions with images. Experiments on synthetic data show that the NAL architecture can be competitive with a state-of-the-art alternative.

--Are current artificial intelligence (AI) research methodologies ready to create successful, productive, and profitable AI applications? This work presents a case study on an industrial AI use case called false call reduction for automated optical inspection to demonstrate the shortcomings of current best practices. We identify seven weaknesses prevalent in related peer-reviewed work and experimentally show their consequences. We show that the best-practice methodology would fail for this use case. We argue amongst others for the necessity of requirement-aware metrics to ensure achieving business objectives, clear definitions of success criteria, and a thorough analysis of temporal dynamics in experimental datasets. Our work encourages researchers to critically assess their methodologies for more successful applied AI research. The rise of automation in manufacturing has brought significant advancements to production processes. However, are current artificial intelligence (AI) research methodologies ready to create successful, productive, and profitable AI applications? Despite extensive research, the success of industrial AI applications has not kept pace with other industrial automation technologies due to methodological weaknesses. In this work, we address these methodological flaws using a case study on false call reduction in automated optical inspection (AOI) of printed circuit boards (PCBs). AOI systems, which use computer vision to inspect soldering quality, often produce a high number of false calls--incorrect classifications of non-defective PCBs as defective. These false calls consume valuable human resources in manual inspection stages. Our study identifies seven prevalent weaknesses in related research on this topic and demonstrates their negative impacts experimentally.

Accurate electrical consumption forecasting is crucial for efficient energy management and resource allocation. While traditional time series forecasting relies on historical patterns and temporal dependencies, incorporating external factors -- such as weather indicators -- has shown significant potential for improving prediction accuracy in complex real-world applications. However, the inclusion of these additional features often degrades the performance of global predictive models trained on entire populations, despite improving individual household-level models. To address this challenge, we found that a hypernetwork architecture can effectively leverage external factors to enhance the accuracy of global electrical consumption forecasting models, by specifically adjusting the model weights to each consumer. We collected a comprehensive dataset spanning two years, comprising consumption data from over 6000 luxembourgish households and corresponding external factors such as weather indicators, holidays, and major local events. By comparing various forecasting models, we demonstrate that a hypernetwork approach outperforms existing methods when associated to external factors, reducing forecasting errors and achieving the best accuracy while maintaining the benefits of a global model.

Depression is a significant mental health concern, particularly in professional environments where work-related stress, financial pressure, and lifestyle imbalances contribute to deteriorating well-being. Despite increasing awareness, researchers and practitioners face critical challenges in developing accurate and generalizable predictive models for mental health disorders. Traditional classification approaches often struggle with the complexity of depression, as it is influenced by multifaceted, interdependent factors, including occupational stress, sleep patterns, and job satisfaction. This study addresses these challenges by proposing a stacking-based ensemble learning approach to improve the predictive accuracy of depression classification among professionals. The Depression Professional Dataset has been collected from Kaggle. The dataset comprises demographic, occupational, and lifestyle attributes that influence mental well-being. Our stacking model integrates multiple base learners with a logistic regression-mediated model, effectively capturing diverse learning patterns. The experimental results demonstrate that the proposed model achieves high predictive performance, with an accuracy of 99.64% on training data and 98.75% on testing data, with precision, recall, and F1-score all exceeding 98%. These findings highlight the effectiveness of ensemble learning in mental health analytics and underscore its potential for early detection and intervention strategies.