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We introduce a novel Graph Attention Autoencoder (GAE) with spatial regularization to address the challenge of scalable anomaly detection in spatiotemporal rainfall data across India from 1990 to 2015. Our model leverages a Graph Attention Network (GAT) to capture spatial dependencies and temporal dynamics in the data, further enhanced by a spatial regularization term ensuring geographic coherence. We construct two graph datasets employing rainfall, pressure, and temperature attributes from the Indian Meteorological Department and ERA5 Reanalysis on Single Levels, respectively. Our network operates on graph representations of the data, where nodes represent geographic locations, and edges, inferred through event synchronization, denote significant co-occurrences of rainfall events. Through extensive experiments, we demonstrate that our GAE effectively identifies anomalous rainfall patterns across the Indian landscape. Our work paves the way for sophisticated spatiotemporal anomaly detection methodologies in climate science, contributing to better climate change preparedness and response strategies.

Knowledge distillation provides an effective method for deploying complex machine learning models in resource-constrained environments. It typically involves training a smaller student model to emulate either the probabilistic outputs or the internal feature representations of a larger teacher model. By doing so, the student model often achieves substantially better performance on a downstream task compared to when it is trained independently. Nevertheless, the teacher's internal representations can also encode noise or additional information that may not be relevant to the downstream task. This observation motivates our primary question: What are the information-theoretic limits of knowledge transfer? To this end, we leverage a body of work in information theory called Partial Information Decomposition (PID) to quantify the distillable and distilled knowledge of a teacher's representation corresponding to a given student and a downstream task. Moreover, we demonstrate that this metric can be practically used in distillation to address challenges caused by the complexity gap between the teacher and the student representations.

Motion modeling is critical in flow-based Video Frame Interpolation (VFI). Existing paradigms either consider linear combinations of bidirectional flows or directly predict bilateral flows for given timestamps without exploring favorable motion priors, thus lacking the capability of effectively modeling spatiotemporal dynamics in real-world videos. To address this limitation, in this study, we introduce Generalizable Implicit Motion Modeling (GIMM), a novel and effective approach to motion modeling for VFI. Specifically, to enable GIMM as an effective motion modeling paradigm, we design a motion encoding pipeline to model spatiotemporal motion latent from bidirectional flows extracted from pre-trained flow estimators, effectively representing input-specific motion priors. Then, we implicitly predict arbitrary-timestep optical flows within two adjacent input frames via an adaptive coordinate-based neural network, with spatiotemporal coordinates and motion latent as inputs. Our GIMM can be easily integrated with existing flow-based VFI works by supplying accurately modeled motion. We show that GIMM performs better than the current state of the art on standard VFI benchmarks.

We introduce an approach for analyzing the responses of dynamical systems to external perturbations that combines score-based generative modeling with the Generalized Fluctuation-Dissipation Theorem (GFDT). The methodology enables accurate estimation of system responses, including those with non-Gaussian statistics. We numerically validate our approach using time-series data from three different stochastic partial differential equations of increasing complexity: an Ornstein-Uhlenbeck process with spatially correlated noise, a modified stochastic Allen-Cahn equation, and the 2D Navier-Stokes equations. We demonstrate the improved accuracy of the methodology over conventional methods and discuss its potential as a versatile tool for predicting the statistical behavior of complex dynamical systems.

This research presents FDASynthesis, a novel algorithm designed to generate synthetic GPS trajectory data while preserving privacy. After pre-processing the input GPS data, human mobility traces are modeled as multidimensional curves using Functional Data Analysis (FDA). Then, the synthesis process identifies the K-nearest trajectories and averages their Square-Root Velocity Functions (SRVFs) to generate synthetic data. This results in synthetic trajectories that maintain the utility of the original data while ensuring privacy. Although applied for human mobility research, FDASynthesis is highly adaptable to different types of functional data, offering a scalable solution in various application domains.

Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial intelligence. GDL bears particular promise in molecular modeling applications, in which various molecular representations with different symmetry properties and levels of abstraction exist. This review provides a structured and harmonized overview of molecular GDL, highlighting its applications in drug discovery, chemical synthesis prediction, and quantum chemistry. Emphasis is placed on the relevance of the learned molecular features and their complementarity to well-established molecular descriptors. This review provides an overview of current challenges and opportunities, and presents a forecast of the future of GDL for molecular sciences.

Recent contrastive representation learning methods rely on estimating mutual information (MI) between multiple views of an underlying context. E.g., we can derive multiple views of a given image by applying data augmentation, or we can split a sequence into views comprising the past and future of some step in the sequence. Contrastive lower bounds on MI are easy to optimize, but have a strong underestimation bias when estimating large amounts of MI. We propose decomposing the full MI estimation problem into a sum of smaller estimation problems by splitting one of the views into progressively more informed subviews and by applying the chain rule on MI between the decomposed views. This expression contains a sum of unconditional and conditional MI terms, each measuring modest chunks of the total MI, which facilitates approximation via contrastive bounds. To maximize the sum, we formulate a contrastive lower bound on the conditional MI which can be approximated efficiently. We refer to our general approach as Decomposed Estimation of Mutual Information (DEMI). We show that DEMI can capture a larger amount of MI than standard non-decomposed contrastive bounds in a synthetic setting, and learns better representations in a vision domain and for dialogue generation.

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such a graph-structure is available. In practice, however, real-world graphs are often noisy and incomplete or might not be available at all. With this work, we propose to jointly learn the graph structure and the parameters of graph convolutional networks (GCNs) by approximately solving a bilevel program that learns a discrete probability distribution on the edges of the graph. This allows one to apply GCNs not only in scenarios where the given graph is incomplete or corrupted but also in those where a graph is not available. We conduct a series of experiments that analyze the behavior of the proposed method and demonstrate that it outperforms related methods by a significant margin.

We advocate the use of implicit fields for learning generative models of shapes and introduce an implicit field decoder for shape generation, aimed at improving the visual quality of the generated shapes. An implicit field assigns a value to each point in 3D space, so that a shape can be extracted as an iso-surface. Our implicit field decoder is trained to perform this assignment by means of a binary classifier. Specifically, it takes a point coordinate, along with a feature vector encoding a shape, and outputs a value which indicates whether the point is outside the shape or not. By replacing conventional decoders by our decoder for representation learning and generative modeling of shapes, we demonstrate superior results for tasks such as shape autoencoding, generation, interpolation, and single-view 3D reconstruction, particularly in terms of visual quality.