The present study covers an approach to neural architecture search (NAS) using Cartesian genetic programming (CGP) for the design and optimization of Convolutional Neural Networks (CNNs). In designing artificial neural networks, one crucial aspect of the innovative approach is suggesting a novel neural architecture. Currently used architectures have mostly been developed manually by human experts, which is a time-consuming and error-prone process. In this work, we use pure Genetic Programming Approach to design CNNs, which employs only one genetic operation, i.e., mutation. In the course of preliminary experiments, our methodology yields promising results.

Effective decision-making in partially observable environments demands robust memory management. Despite their success in supervised learning, current deep-learning memory models struggle in reinforcement learning environments that are partially observable and long-term. They fail to efficiently capture relevant past information, adapt flexibly to changing observations, and maintain stable updates over long episodes. We theoretically analyze the limitations of existing memory models within a unified framework and introduce the Stable Hadamard Memory, a novel memory model for reinforcement learning agents. Our model dynamically adjusts memory by erasing no longer needed experiences and reinforcing crucial ones computationally efficiently. To this end, we leverage the Hadamard product for calibrating and updating memory, specifically designed to enhance memory capacity while mitigating numerical and learning challenges. Our approach significantly outperforms state-of-the-art memory-based methods on challenging partially observable benchmarks, such as meta-reinforcement learning, long-horizon credit assignment, and POPGym, demonstrating superior performance in handling long-term and evolving contexts.

Expressivity and generalization are two critical aspects of graph neural networks (GNNs). While significant progress has been made in studying the expressivity of GNNs, much less is known about their generalization capabilities, particularly when dealing with the inherent complexity of graph-structured data. In this work, we address the intricate relationship between expressivity and generalization in GNNs. Theoretical studies conjecture a trade-off between the two: highly expressive models risk overfitting, while those focused on generalization may sacrifice expressivity. However, empirical evidence often contradicts this assumption, with expressive GNNs frequently demonstrating strong generalization. We explore this contradiction by introducing a novel framework that connects GNN generalization to the variance in graph structures they can capture. This leads us to propose a $k$-variance margin-based generalization bound that characterizes the structural properties of graph embeddings in terms of their upper-bounded expressive power. Our analysis does not rely on specific GNN architectures, making it broadly applicable across GNN models. We further uncover a trade-off between intra-class concentration and inter-class separation, both of which are crucial for effective generalization. Through case studies and experiments on real-world datasets, we demonstrate that our theoretical findings align with empirical results, offering a deeper understanding of how expressivity can enhance GNN generalization.

Time series forecasting, which aims to predict future values based on historical data, has garnered significant attention due to its broad range of applications. However, real-world time series often exhibit complex non-uniform distribution with varying patterns across segments, such as season, operating condition, or semantic meaning, making accurate forecasting challenging. Existing approaches, which typically train a single model to capture all these diverse patterns, often struggle with the pattern drifts between patches and may lead to poor generalization. To address these challenges, we propose \textbf{TFPS}, a novel architecture that leverages pattern-specific experts for more accurate and adaptable time series forecasting. TFPS employs a dual-domain encoder to capture both time-domain and frequency-domain features, enabling a more comprehensive understanding of temporal dynamics. It then uses subspace clustering to dynamically identify distinct patterns across data patches. Finally, pattern-specific experts model these unique patterns, delivering tailored predictions for each patch. By explicitly learning and adapting to evolving patterns, TFPS achieves significantly improved forecasting accuracy. Extensive experiments on real-world datasets demonstrate that TFPS outperforms state-of-the-art methods, particularly in long-term forecasting, through its dynamic and pattern-aware learning approach. The data and codes are available: \url{https://github.com/syrGitHub/TFPS}.

However, existing fair FL methods ignore the specific characteristics of medical FL applications, i.e., domain shift among the datasets from different hospitals. In this work, we propose Fed-LWR to improve performance fairness from the perspective of feature shift, a key issue influencing the performance of medical FL systems caused by domain shift. Specifically, we dynamically perceive the bias of the global model across all hospitals by estimating the layer-wise difference in feature representations between local and global models. To minimize global divergence, we assign higher weights to hospitals with larger differences. The estimated client weights help us to re-aggregate the local models per layer to obtain a fairer global model. We evaluate our method on two widely used federated medical image segmentation benchmarks. The results demonstrate that our method achieves better and fairer performance compared with several state-of-the-art fair FL methods.

The rapid advancement of scientific progress requires innovative tools that can accelerate discovery. While recent AI methods, particularly large language models (LLMs), have shown promise in tasks such as hypothesis generation and experimental design, they fall short in replicating the collaborative nature of real-world scientific practices, where diverse teams of experts work together to tackle complex problems. To address the limitation, we propose an LLM-based multi-agent system, i.e., Virtual Scientists (VirSci), designed to mimic the teamwork inherent in scientific research. VirSci organizes a team of agents to collaboratively generate, evaluate, and refine research ideas. Through comprehensive experiments, we demonstrate that this multi-agent approach outperforms the state-of-the-art method in producing novel and impactful scientific ideas, showing potential in aligning with key insights in the Science of Science field. Our findings suggest that integrating collaborative agents can lead to more innovative scientific outputs, offering a robust system for autonomous scientific discovery.

Predicting the change in binding free energy ($\Delta \Delta G$) is crucial for understanding and modulating protein-protein interactions, which are critical in drug design. Due to the scarcity of experimental $\Delta \Delta G$ data, existing methods focus on pre-training, while neglecting the importance of alignment. In this work, we propose the Boltzmann Alignment technique to transfer knowledge from pre-trained inverse folding models to $\Delta \Delta G$ prediction. We begin by analyzing the thermodynamic definition of $\Delta \Delta G$ and introducing the Boltzmann distribution to connect energy with protein conformational distribution. However, the protein conformational distribution is intractable; therefore, we employ Bayes' theorem to circumvent direct estimation and instead utilize the log-likelihood provided by protein inverse folding models for $\Delta \Delta G$ estimation. Compared to previous inverse folding-based methods, our method explicitly accounts for the unbound state of protein complex in the $\Delta \Delta G$ thermodynamic cycle, introducing a physical inductive bias and achieving both supervised and unsupervised state-of-the-art (SoTA) performance. Experimental results on SKEMPI v2 indicate that our method achieves Spearman coefficients of 0.3201 (unsupervised) and 0.5134 (supervised), significantly surpassing the previously reported SoTA values of 0.2632 and 0.4324, respectively. Futhermore, we demonstrate the capability of our method on binding energy prediction, protein-protein docking and antibody optimization tasks.

Machine learning has increasingly been employed to solve NP-hard combinatorial optimization problems, resulting in the emergence of neural solvers that demonstrate remarkable performance, even with minimal domain-specific knowledge. To date, the community has created numerous open-source neural solvers with distinct motivations and inductive biases. While considerable efforts are devoted to designing powerful single solvers, our findings reveal that existing solvers typically demonstrate complementary performance across different problem instances. This suggests that significant improvements could be achieved through effective coordination of neural solvers at the instance level. In this work, we propose the first general framework to coordinate the neural solvers, which involves feature extraction, selection model, and selection strategy, aiming to allocate each instance to the most suitable solvers. To instantiate, we collect several typical neural solvers with state-of-the-art performance as alternatives, and explore various methods for each component of the framework. We evaluated our framework on two extensively studied combinatorial optimization problems, Traveling Salesman Problem (TSP) and Capacitated Vehicle Routing Problem (CVRP). Experimental results show that the proposed framework can effectively distribute instances and the resulting composite solver can achieve significantly better performance (e.g., reduce the optimality gap by 0.88\% on TSPLIB and 0.71\% on CVRPLIB) than the best individual neural solver with little extra time cost.

Medical text simplification is crucial for making complex biomedical literature more accessible to non-experts. Traditional methods struggle with the specialized terms and jargon of medical texts, lacking the flexibility to adapt the simplification process dynamically. In contrast, recent advancements in large language models (LLMs) present unique opportunities by offering enhanced control over text simplification through iterative refinement and collaboration between specialized agents. In this work, we introduce the Society of Medical Simplifiers, a novel LLM-based framework inspired by the "Society of Mind" (SOM) philosophy. Our approach leverages the strengths of LLMs by assigning five distinct roles, i.e., Layperson, Simplifier, Medical Expert, Language Clarifier, and Redundancy Checker, organized into interaction loops. This structure allows the agents to progressively improve text simplification while maintaining the complexity and accuracy of the original content. Evaluations on the Cochrane text simplification dataset demonstrate that our framework is on par with or outperforms state-of-the-art methods, achieving superior readability and content preservation through controlled simplification processes.

Finding meaningful groups, i.e., clusters, in high-dimensional data such as images or texts without labeled data at hand is an important challenge in data mining. In recent years, deep clustering methods have achieved remarkable results in these tasks. However, most of these methods require the user to specify the number of clusters in advance. This is a major limitation since the number of clusters is typically unknown if labeled data is unavailable. Thus, an area of research has emerged that addresses this problem. Most of these approaches estimate the number of clusters separated from the clustering process. This results in a strong dependency of the clustering result on the quality of the initial embedding. Other approaches are tailored to specific clustering processes, making them hard to adapt to other scenarios. In this paper, we propose UNSEEN, a general framework that, starting from a given upper bound, is able to estimate the number of clusters. To the best of our knowledge, it is the first method that can be easily combined with various deep clustering algorithms. We demonstrate the applicability of our approach by combining UNSEEN with the popular deep clustering algorithms DCN, DEC, and DKM and verify its effectiveness through an extensive experimental evaluation on several image and tabular datasets. Moreover, we perform numerous ablations to analyze our approach and show the importance of its components. The code is available at: https://github.com/collinleiber/UNSEEN