Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive accuracy, interpretability, and computational efficiency remains a major challenge. In this work, we introduce a novel Graph Neural Network (GNN) architecture that combines compressed higher-order topological signals with standard molecular features. Our approach captures global geometric information while preserving computational tractability and human-interpretable structure. We evaluate our model across a range of benchmarks, from small-molecule datasets to complex material datasets, and demonstrate superior performance using a parameter-efficient architecture. We achieve the best performing results in both accuracy and robustness across almost all benchmarks. We open source all code \footnote{All code and results can be found on Github https://github.com/rahulkhorana/TFC-PACT-Net}.

Abstract--Mixup has become a popular augmentation strategy for image classification, yet its naive pixel-wise interpolation often produces unrealistic images that can hinder learning, particularly in high-stakes medical applications. We propose GeMix, a two-stage framework that replaces heuristic blending with a learned, label-aware interpolation powered by class-conditional GANs. First, a StyleGAN2-ADA generator is trained on the target dataset. During augmentation, we sample two label vectors from Dirichlet priors biased toward different classes and blend them via a Beta-distributed coefficient. Then, we condition the generator on this soft label to synthesize visually coherent images that lie along a continuous class manifold. When combined with real data, our method increases macro-F1 over traditional mixup for all backbones, reducing the false negative rate for COVID-19 detection. GeMix is thus a drop-in replacement for pixel-space mixup, delivering stronger regularization and greater semantic fidelity, without disrupting existing training pipelines.

Natural Language Inference (NLI) relies heavily on adequately parsing the semantic content of the premise and hypothesis. In this work, we investigate whether adding semantic information in the form of an Abstract Meaning Representation (AMR) helps pretrained language models better generalize in NLI. Our experiments integrating AMR into NLI in both fine-tuning and prompting settings show that the presence of AMR in fine-tuning hinders model generalization while prompting with AMR leads to slight gains in GPT-4o. However, an ablation study reveals that the improvement comes from amplifying surface-level differences rather than aiding semantic reasoning. This amplification can mislead models to predict non-entailment even when the core meaning is preserved.

Money laundering enables organized crime by moving illicit funds into the legitimate economy. Although trillions of dollars are laundered each year, detection rates remain low because launderers evade oversight, confirmed cases are rare, and institutions see only fragments of the global transaction network. Since access to real transaction data is tightly restricted, synthetic datasets are essential for developing and evaluating detection methods. However, existing datasets fall short: they often neglect partial observability, temporal dynamics, strategic behavior, uncertain labels, class imbalance, and network-level dependencies. We introduce AMLGentex, an open-source suite for generating realistic, configurable transaction data and benchmarking detection methods. AMLGentex enables systematic evaluation of anti-money laundering systems under conditions that mirror real-world challenges. By releasing multiple country-specific datasets and practical parameter guidance, we aim to empower researchers and practitioners and provide a common foundation for collaboration and progress in combating money laundering.

Emotions manifest through physical experiences and bodily reactions, yet identifying such embodied emotions in text remains understudied. We present an embodied emotion classification dataset, CHEER-Ekman, extending the existing binary embodied emotion dataset with Ekman's six basic emotion categories. Using automatic best-worst scaling with large language models, we achieve performance superior to supervised approaches on our new dataset. Our investigation reveals that simplified prompting instructions and chain-of-thought reasoning significantly improve emotion recognition accuracy, enabling smaller models to achieve competitive performance with larger ones. Our dataset is publicly available at: https://github.com/menamerai/cheer-ekman.

Self-supervised learning (SSL) on graphs generates node and graph representations (i.e., embeddings) that can be used for downstream tasks such as node classification, node clustering, and link prediction. Graph SSL is particularly useful in scenarios with limited or no labeled data. Existing SSL methods predominantly follow contrastive or generative paradigms, each excelling in different tasks: contrastive methods typically perform well on classification tasks, while generative methods often excel in link prediction. In this paper, we present a novel architecture for graph SSL that integrates the strengths of both approaches. Our framework introduces community-aware node-level contrastive learning, providing more robust and effective positive and negative node pairs generation, alongside graph-level contrastive learning to capture global semantic information. Additionally, we employ a comprehensive augmentation strategy that combines feature masking, node perturbation, and edge perturbation, enabling robust and diverse representation learning. By incorporating these enhancements, our model achieves superior performance across multiple tasks, including node classification, clustering, and link prediction. Evaluations on open benchmark datasets demonstrate that our model outperforms state-of-the-art methods, achieving a performance lift of 0.23%-2.01% depending on the task and dataset.

Effective disease prediction in modern healthcare demands the twin goals of high accuracy and transparent, clinically meaningful explanations. Existing machine learning and large language model (LLM) based approaches often struggle to balance these goals. Many models yield accurate but unclear statistical outputs, while others generate fluent but statistically unsupported narratives, often undermining both the validity of the explanation and the predictive accuracy itself. This shortcoming comes from a shallow interaction with the data, preventing the development of a deep, detailed understanding similar to a human expert's. We argue that high accuracy and high-quality explanations are not separate objectives but are mutually reinforcing outcomes of a model that develops a deep, direct understanding of the data. To achieve this, we propose the Reflective Cognitive Architecture (RCA), a novel framework that coordinates multiple LLMs to learn from direct experience. RCA features an iterative rule refinement mechanism that improves its logic from prediction errors and a distribution-aware rules check mechanism that bases its reasoning in the dataset's global statistics. By using predictive accuracy as a signal to drive deeper comprehension, RCA builds a strong internal model of the data. We evaluated RCA on one private and two public datasets against 22 baselines. The results demonstrate that RCA not only achieves state-of-the-art accuracy and robustness with a relative improvement of up to 40\% over the baseline but, more importantly, leverages this deep understanding to excel in generating explanations that are clear, logical, evidence-based, and balanced, highlighting its potential for creating genuinely trustworthy clinical decision support systems. The code is available at \https://github.com/ssssszj/RCA.

Magnetic Resonance Imaging (MRI) is a critical medical imaging modality in clinical diagnosis and research, yet its complexity and heterogeneity pose challenges for automated analysis, particularly in scalable and generalizable machine learning applications. While foundation models have revolutionized natural language and vision tasks, their application to MRI remains limited due to data scarcity and narrow anatomical focus. In this work, we present Decipher-MR, a 3D MRI-specific vision-language foundation model trained on a large-scale dataset comprising 200,000 MRI series from over 22,000 studies spanning diverse anatomical regions, sequences, and pathologies. Decipher-MR integrates self-supervised vision learning with report-guided text supervision to build robust, generalizable representations, enabling effective adaptation across broad applications. To enable robust and diverse clinical tasks with minimal computational overhead, Decipher-MR supports a modular design that enables tuning of lightweight, task-specific decoders attached to a frozen pretrained encoder. Following this setting, we evaluate Decipher-MR across diverse benchmarks including disease classification, demographic prediction, anatomical localization, and cross-modal retrieval, demonstrating consistent performance gains over existing foundation models and task-specific approaches. Our results establish Decipher-MR as a scalable and versatile foundation for MRI-based AI, facilitating efficient development across clinical and research domains.

Early and accurate prediction of sepsis onset remains a major challenge in intensive care, where timely detection and subsequent intervention can significantly improve patient outcomes. While machine learning models have shown promise in this domain, their success is often limited by the amount and diversity of training data available to individual hospitals and Intensive Care Units (ICUs). Federated Learning (FL) addresses this issue by enabling collaborative model training across institutions without requiring data sharing, thus preserving patient privacy. In this work, we propose a federated, attention-enhanced Long Short-Term Memory model for sepsis onset prediction, trained on multi-centric ICU data. Unlike existing approaches that rely on fixed prediction windows, our model supports variable prediction horizons, enabling both short- and long-term forecasting in a single unified model. During analysis, we put particular emphasis on the improvements through our approach in terms of early sepsis detection, i.e., predictions with large prediction windows by conducting an in-depth temporal analysis. Our results prove that using FL does not merely improve overall prediction performance (with performance approaching that of a centralized model), but is particularly beneficial for early sepsis onset prediction. Finally, we show that our choice of employing a variable prediction window rather than a fixed window does not hurt performance significantly but reduces computational, communicational, and organizational overhead.

Robust supervised fine-tuned small Language Models (sLMs) often show high reliability but tend to undercorrect. They achieve high precision at the cost of low recall. Conversely, Large Language Models (LLMs) often show the opposite tendency, making excessive overcorrection, leading to low precision. To effectively harness the strengths of LLMs to address the recall challenges in sLMs, we propose Post-Correction via Overcorrection (PoCO), a novel approach that strategically balances recall and precision. PoCO first intentionally triggers overcorrection via LLM to maximize recall by allowing comprehensive revisions, then applies a targeted post-correction step via fine-tuning smaller models to identify and refine erroneous outputs. We aim to harmonize both aspects by leveraging the generative power of LLMs while preserving the reliability of smaller supervised models. Our extensive experiments demonstrate that PoCO effectively balances GEC performance by increasing recall with competitive precision, ultimately improving the overall quality of grammatical error correction.