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While powerful methods have been developed for high-dimensional hypothesis testing assuming orthogonal parameters, current approaches struggle to generalize to the more common non-orthogonal case. We propose Stable Distillation (SD), a simple paradigm for iteratively extracting independent pieces of information from observed data, assuming a parametric model. When applied to hypothesis testing for large regression models, SD orthogonalizes the effect estimates of non-orthogonal predictors by judiciously introducing noise into the observed outcomes vector, yielding mutually independent p-values across predictors. Simulations and a real regression example using US campaign contributions show that SD yields a scalable approach for non-orthogonal designs that exceeds or matches the power of existing methods against sparse alternatives. While we only present explicit SD algorithms for hypothesis testing in ordinary least squares and logistic regression, we provide general guidance for deriving and improving the power of SD procedures.

Recently introduced distributed zeroth-order optimization (ZOO) algorithms have shown their utility in distributed reinforcement learning (RL). Unfortunately, in the gradient estimation process, almost all of them require random samples with the same dimension as the global variable and/or require evaluation of the global cost function, which may induce high estimation variance for large-scale networks. In this paper, we propose a novel distributed zeroth-order algorithm by leveraging the network structure inherent in the optimization objective, which allows each agent to estimate its local gradient by local cost evaluation independently, without use of any consensus protocol. The proposed algorithm exhibits an asynchronous update scheme, and is designed for stochastic non-convex optimization with a possibly non-convex feasible domain based on the block coordinate descent method. The algorithm is later employed as a distributed model-free RL algorithm for distributed linear quadratic regulator design, where a learning graph is designed to describe the required interaction relationship among agents in distributed learning. We provide an empirical validation of the proposed algorithm to benchmark its performance on convergence rate and variance against a centralized ZOO algorithm.

The end-to-end neural combinatorial optimization (NCO) method shows promising performance in solving complex combinatorial optimization problems without the need for expert design. However, existing methods struggle with large-scale problems, hindering their practical applicability. To overcome this limitation, this work proposes a novel Self-Improved Learning (SIL) method for better scalability of neural combinatorial optimization. Specifically, we develop an efficient self-improved mechanism that enables direct model training on large-scale problem instances without any labeled data. Powered by an innovative local reconstruction approach, this method can iteratively generate better solutions by itself as pseudo-labels to guide efficient model training. In addition, we design a linear complexity attention mechanism for the model to efficiently handle large-scale combinatorial problem instances with low computation overhead. Comprehensive experiments on the Travelling Salesman Problem (TSP) and the Capacitated Vehicle Routing Problem (CVRP) with up to 100K nodes in both uniform and real-world distributions demonstrate the superior scalability of our method.

We introduce the Rigged Dynamic Mode Decomposition (Rigged DMD) algorithm, which computes generalized eigenfunction decompositions of Koopman operators. By considering the evolution of observables, Koopman operators transform complex nonlinear dynamics into a linear framework suitable for spectral analysis. While powerful, traditional Dynamic Mode Decomposition (DMD) techniques often struggle with continuous spectra. Rigged DMD addresses these challenges with a data-driven methodology that approximates the Koopman operator's resolvent and its generalized eigenfunctions using snapshot data from the system's evolution. At its core, Rigged DMD builds wave-packet approximations for generalized Koopman eigenfunctions and modes by integrating Measure-Preserving Extended Dynamic Mode Decomposition with high-order kernels for smoothing. This provides a robust decomposition encompassing both discrete and continuous spectral elements. We derive explicit high-order convergence theorems for generalized eigenfunctions and spectral measures. Additionally, we propose a novel framework for constructing rigged Hilbert spaces using time-delay embedding, significantly extending the algorithm's applicability. We provide examples, including systems with a Lebesgue spectrum, integrable Hamiltonian systems, the Lorenz system, and a high-Reynolds number lid-driven flow in a two-dimensional square cavity, demonstrating Rigged DMD's convergence, efficiency, and versatility. This work paves the way for future research and applications of decompositions with continuous spectra.

Distinguished from traditional knowledge graphs (KGs), temporal knowledge graphs (TKGs) must explore and reason over temporally evolving facts adequately. However, existing TKG approaches still face two main challenges, i.e., the limited capability to model arbitrary timestamps continuously and the lack of rich inference patterns under temporal constraints. In this paper, we propose an innovative TKGE method (PTBox) via polynomial decomposition-based temporal representation and box embedding-based entity representation to tackle the above-mentioned problems. Specifically, we decompose time information by polynomials and then enhance the model's capability to represent arbitrary timestamps flexibly by incorporating the learnable temporal basis tensor. In addition, we model every entity as a hyperrectangle box and define each relation as a transformation on the head and tail entity boxes. The entity boxes can capture complex geometric structures and learn robust representations, improving the model's inductive capability for rich inference patterns. Theoretically, our PTBox can encode arbitrary time information or even unseen timestamps while capturing rich inference patterns and higher-arity relations of the knowledge base. Extensive experiments on real-world datasets demonstrate the effectiveness of our method.

Evaluating deep multiagent reinforcement learning (MARL) algorithms is complicated by stochasticity in training and sensitivity of agent performance to the behavior of other agents. We propose a meta-game evaluation framework for deep MARL, by framing each MARL algorithm as a meta-strategy, and repeatedly sampling normal-form empirical games over combinations of meta-strategies resulting from different random seeds. Each empirical game captures both self-play and cross-play factors across seeds. These empirical games provide the basis for constructing a sampling distribution, using bootstrapping, over a variety of game analysis statistics. We use this approach to evaluate state-of-the-art deep MARL algorithms on a class of negotiation games. From statistics on individual payoffs, social welfare, and empirical best-response graphs, we uncover strategic relationships among self-play, population-based, model-free, and model-based MARL methods.We also investigate the effect of run-time search as a meta-strategy operator, and find via meta-game analysis that the search version of a meta-strategy generally leads to improved performance.

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.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis.