Subgraph-based methods have proven to be effective and interpretable in predicting drug-drug interactions (DDIs),which are essential for medical practice and drug development. Subgraph selection and encoding are critical stages in these methods, yet customizing these components remains underexplored due to the high cost of manual adjustments. In this study, inspired by the success of neural architecture search (NAS), we propose a method to search for data-specific components within subgraph-based frameworks. Specifically, we introduce extensive subgraph selection and encoding spaces that account for the diverse contexts of drug interactions in DDI prediction. To address the challenge of large search spaces and high sampling costs, we design a relaxation mechanism that uses an approximation strategy to efficiently explore optimal subgraph configurations. This approach allows for robust exploration of the search space. Extensive experiments demonstrate the effectiveness and superiority of the proposed method, with the discovered subgraphs and encoding functions highlighting the model's adaptability.

As a major unsupervised learning method, clustering has received a lot of attention over multiple decades. The various clustering problems that have been studied intensively include, e.g., the $k$-means problem and the $k$-center problem. However, in applications, it is common that good clusterings should optimize multiple objectives (e.g., visualizing data on a map by clustering districts into areas that are both geographically compact but also homogeneous with respect to the data). We study combinations of different objectives, for example optimizing $k$-center and $k$-means simultaneously or optimizing $k$-center with respect to two different metrics. Usually these objectives are conflicting and cannot be optimized simultaneously, making it necessary to find trade-offs. We develop novel algorithms for computing the set of Pareto-optimal solutions (approximately) for various combinations of two objectives. Our algorithms achieve provable approximation guarantees and we demonstrate in several experiments that the (approximate) Pareto set contains good clusterings that cannot be found by considering one of the objectives separately.

This paper introduces xRAG, an innovative context compression method tailored for retrieval-augmented generation.

Trajectory optimization is a powerful and widely used algorithm in control, parameterized by a cost and a dynamics function. The key to our approach is to leverage the recent progress in differentiable trajectory optimization, which enables computing the gradients of the loss with respect to the parameters of trajectory optimization. As a result, the cost and dynamics functions of trajectory optimization can be learned end-to-end. DiffTORI addresses the "objective mismatch" issue of prior model-based RL algorithms, as the dynamics model in DiffTORI is learned to directly maximize task performance by differentiating the policy gradient loss through the trajectory optimization process. We further benchmark DiffTORI for imitation learning on standard robotic manipulation task suites with high-dimensional sensory observations and compare our method to feedforward policy classes as well as Energy-Based Models (EBM) and Diffusion. Across 15 model based RL tasks and 35 imitation learning tasks with high-dimensional image and point cloud inputs, DiffTORI outperforms prior state-of-the-art methods in both domains.

We design a system that learns how to edit visual programs. Our edit network consumes a complete input program and a visual target. From this input, we task our network with predicting a local edit operation that could be applied to the input program to improve its similarity to the target. In order to apply this scheme for domains that lack program annotations, we develop a self-supervised learning approach that integrates this edit network into a bootstrapped finetuning loop along with a network that predicts entire programs in one-shot. Our joint finetuning scheme, when coupled with an inference procedure that initializes a population from the one-shot model and evolves members of this population with the edit network, helps to infer more accurate visual programs. Over multiple domains, we experimentally compare our method against the alternative of using only the one-shot model, and find that even under equal search-time budgets, our editing-based paradigm provides significant advantages.

Non-line-of-sight (NLOS) imaging allows for seeing hidden scenes around corners through active sensing.Most previous algorithms for NLOS reconstruction require dense transients acquired through regular scans over a large relay surface, which limits their applicability in realistic scenarios with irregular relay surfaces.In this paper, we propose an unsupervised learning-based framework for NLOS imaging from irregularly undersampled transients~(IUT).Our method learns implicit priors from noisy irregularly undersampled transients without requiring paired data, which is difficult and expensive to acquire and align. To overcome the ambiguity of the measurement consistency constraint in inferring the albedo volume, we design a virtual scanning process that enables the network to learn within both range and null spaces for high-quality reconstruction.We devise a physics-guided SURE-based denoiser to enhance robustness to ubiquitous noise in low-photon imaging conditions.

Large Language Models (LLMs) have revolutionized the field of natural language processing with their impressive capabilities. However, their enormous size presents challenges for deploying them in real-world applications. Traditional compression techniques, like pruning, often lead to suboptimal performance due to their uniform pruning ratios and lack of consideration for the varying importance of features across different layers. To address these limitations, we present a novel Adaptive Layer Sparsity (ALS) approach to optimize LLMs. Our approach consists of two key steps.

During natural evolution, the primary visual cortex (V1) of lower mammals typically forms salt-and-pepper organizations, while higher mammals and primates develop pinwheel structures with distinct topological properties. Despite the general belief that V1 neurons primarily serve as edge detectors, the functional advantages of pinwheel structures over salt-and-peppers are not well recognized. To this end, we propose a two-dimensional self-evolving spiking neural network that integrates Hebbian-like plasticity and empirical morphological data.

The accurate prediction of geometric state evolution in complex systems is critical for advancing scientific domains such as quantum chemistry and material modeling. Traditional experimental and computational methods face challenges in terms of environmental constraints and computational demands, while current deep learning approaches still fall short in terms of precision and generality. In this work, we introduce the Geometric Diffusion Bridge (GDB), a novel generative modeling framework that accurately bridges initial and target geometric states. GDB leverages a probabilistic approach to evolve geometric state distributions, employing an equivariant diffusion bridge derived by a modified version of Doob's $h$-transform for connecting geometric states. This tailored diffusion process is anchored by initial and target geometric states as fixed endpoints and governed by equivariant transition kernels. Moreover, trajectory data can be seamlessly leveraged in our GDB framework by using a chain of equivariant diffusion bridges, providing a more detailed and accurate characterization of evolution dynamics. Theoretically, we conduct a thorough examination to confirm our framework's ability to preserve joint distributions of geometric states and capability to completely model the underlying dynamics inducing trajectory distributions with negligible error. Experimental evaluations across various real-world scenarios show that GDB surpasses existing state-of-the-art approaches, opening up a new pathway for accurately bridging geometric states and tackling crucial scientific challenges with improved accuracy and applicability.

Interpretability studies often involve tracing the flow of information through machine learning models to identify specific model components that perform relevant computations for tasks of interest.