We propose and study a data-driven framework for identifying traffic congestion functions (numerical relationships between observations of traffic variables) at global scale and segment-level granularity. In contrast to methods that estimate a separate set of parameters for each roadway, ours learns a single black-box function over all roadways in a metropolitan area. First, we pool traffic data from all segments into one dataset, combining static attributes with dynamic time-dependent features. Second, we train a feed-forward neural network on this dataset, which we can then use on any segment in the area. We evaluate how well our framework identifies congestion functions on observed segments and how it generalizes to unobserved segments and predicts segment attributes on a large dataset covering multiple cities worldwide. For identification error on observed segments, our single data-driven congestion function compares favorably to segment-specific model-based functions on highway roads, but has room to improve on arterial roads. For generalization, our approach shows strong performance across cities and road types: both on unobserved segments in the same city and on zero-shot transfer learning between cities. Finally, for predicting segment attributes, we find that our approach can approximate critical densities for individual segments using their static properties.
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Compromise estimation entails using a weighted average of outputs from several candidate models, and is a viable alternative to model selection when the choice of model is not obvious. As such, it is a tool used by both frequentists and Bayesians, and in both cases, the literature is vast and includes studies of performance in simulations and applied examples. However, frequentist researchers often prove oracle properties, showing that a proposed average asymptotically performs at least as well as any other average comprising the same candidates. On the Bayesian side, such oracle properties are yet to be established. This paper considers Bayesian stacking estimators, and evaluates their performance using frequentist asymptotics. Oracle properties are derived for estimators stacking Bayesian linear and logistic regression models, and combined with Monte Carlo experiments that show Bayesian stacking may outperform the best candidate model included in the stack. Thus, the result is not only a frequentist motivation of a fundamentally Bayesian procedure, but also an extended range of methods available to frequentist practitioners.
Rational design of next-generation functional materials relied on quantitative predictions of their electronic structures beyond single building blocks. First-principles quantum mechanical (QM) modeling became infeasible as the size of a material grew beyond hundreds of atoms. In this study, we developed a new computational tool integrating fragment-based graph neural networks (FBGNN) into the fragment-based many-body expansion (MBE) theory, referred to as FBGNN-MBE, and demonstrated its capacity to reproduce full-dimensional potential energy surfaces (FD-PES) for hierarchic chemical systems with manageable accuracy, complexity, and interpretability. In particular, we divided the entire system into basic building blocks (fragments), evaluated their single-fragment energies using a first-principles QM model and attacked many-fragment interactions using the structure-property relationships trained by FBGNNs. Our development of FBGNN-MBE demonstrated the potential of a new framework integrating deep learning models into fragment-based QM methods, and marked a significant step towards computationally aided design of large functional materials.
The emergence of distinct local mark behaviours is becoming increasingly common in the applications of spatial marked point processes. This dynamic highlights the limitations of existing global mark correlation functions in accurately identifying the true patterns of mark associations/variations among points as distinct mark behaviours might dominate one another, giving rise to an incomplete understanding of mark associations. In this paper, we introduce a family of local indicators of mark association (LIMA) functions for spatial marked point processes. These functions are defined on general state spaces and can include marks that are either real-valued or function-valued. Unlike global mark correlation functions, which are often distorted by the existence of distinct mark behaviours, LIMA functions reliably identify all types of mark associations and variations among points. Additionally, they accurately determine the interpoint distances where individual points show significant mark associations. Through simulation studies, featuring various scenarios, and four real applications in forestry, criminology, and urban mobility, we study spatial marked point processes in $\R^2$ and on linear networks with either real-valued or function-valued marks, demonstrating that LIMA functions significantly outperform the existing global mark correlation functions.
Structured state-space models (SSMs) such as S4, stemming from the seminal work of Gu et al., are gaining popularity as effective approaches for modeling sequential data. Deep SSMs demonstrate outstanding performance across a diverse set of domains, at a reduced training and inference cost compared to attention-based transformers. Recent developments show that if the linear recurrence powering SSMs allows for multiplicative interactions between inputs and hidden states (e.g. GateLoop, Mamba, GLA), then the resulting architecture can surpass in both in accuracy and efficiency attention-powered foundation models trained on text, at scales of billion parameters. In this paper, we give theoretical grounding to this recent finding using tools from Rough Path Theory: we show that when random linear recurrences are equipped with simple input-controlled transitions (selectivity mechanism), then the hidden state is provably a low-dimensional projection of a powerful mathematical object called the signature of the input -- capturing non-linear interactions between tokens at distinct timescales. Our theory not only motivates the success of modern selective state-space models such as Mamba but also provides a solid framework to understand the expressive power of future SSM variants.
Amplification by subsampling is one of the main primitives in machine learning with differential privacy (DP): Training a model on random batches instead of complete datasets results in stronger privacy. This is traditionally formalized via mechanism-agnostic subsampling guarantees that express the privacy parameters of a subsampled mechanism as a function of the original mechanism's privacy parameters. We propose the first general framework for deriving mechanism-specific guarantees, which leverage additional information beyond these parameters to more tightly characterize the subsampled mechanism's privacy. Such guarantees are of particular importance for privacy accounting, i.e., tracking privacy over multiple iterations. Overall, our framework based on conditional optimal transport lets us derive existing and novel guarantees for approximate DP, accounting with R\'enyi DP, and accounting with dominating pairs in a unified, principled manner. As an application, we analyze how subsampling affects the privacy of groups of multiple users. Our tight mechanism-specific bounds outperform tight mechanism-agnostic bounds and classic group privacy results.
We present a maximum entropy inverse reinforcement learning (IRL) approach for improving the sample quality of diffusion generative models, especially when the number of generation time steps is small. Similar to how IRL trains a policy based on the reward function learned from expert demonstrations, we train (or fine-tune) a diffusion model using the log probability density estimated from training data. Since we employ an energy-based model (EBM) to represent the log density, our approach boils down to the joint training of a diffusion model and an EBM. Our IRL formulation, named Diffusion by Maximum Entropy IRL (DxMI), is a minimax problem that reaches equilibrium when both models converge to the data distribution. The entropy maximization plays a key role in DxMI, facilitating the exploration of the diffusion model and ensuring the convergence of the EBM. We also propose Diffusion by Dynamic Programming (DxDP), a novel reinforcement learning algorithm for diffusion models, as a subroutine in DxMI. DxDP makes the diffusion model update in DxMI efficient by transforming the original problem into an optimal control formulation where value functions replace back-propagation in time. Our empirical studies show that diffusion models fine-tuned using DxMI can generate high-quality samples in as few as 4 and 10 steps. Additionally, DxMI enables the training of an EBM without MCMC, stabilizing EBM training dynamics and enhancing anomaly detection performance.
Local interactions of uncoordinated individuals produce the collective behaviors of many biological systems, inspiring much of the current research in programmable matter. A striking example is the spontaneous assembly of fire ants into "bridges" comprising their own bodies to traverse obstacles and reach sources of food. Experiments and simulations suggest that, remarkably, these ants always form one bridge -- instead of multiple, competing bridges -- despite a lack of central coordination. We argue that the reliable formation of a single bridge does not require sophistication on behalf of the individuals by provably reproducing this behavior in a self-organizing particle system. We show that the formation of a single bridge by the particles is a statistical inevitability of their preferences to move in a particular direction, such as toward a food source, and their preference for more neighbors. Two parameters, $\eta$ and $\beta$, reflect the strengths of these preferences and determine the Gibbs stationary measure of the corresponding particle system's Markov chain dynamics. We show that a single bridge almost certainly forms when $\eta$ and $\beta$ are sufficiently large. Our proof introduces an auxiliary Markov chain, called an "occupancy chain," that captures only the significant, global changes to the system. Through the occupancy chain, we abstract away information about the motion of individual particles, but we gain a more direct means of analyzing their collective behavior. Such abstractions provide a promising new direction for understanding many other systems of programmable matter.
We study offline off-dynamics reinforcement learning (RL) to utilize data from an easily accessible source domain to enhance policy learning in a target domain with limited data. Our approach centers on return-conditioned supervised learning (RCSL), particularly focusing on the decision transformer (DT), which can predict actions conditioned on desired return guidance and complete trajectory history. Previous works tackle the dynamics shift problem by augmenting the reward in the trajectory from the source domain to match the optimal trajectory in the target domain. However, this strategy can not be directly applicable in RCSL owing to (1) the unique form of the RCSL policy class, which explicitly depends on the return, and (2) the absence of a straightforward representation of the optimal trajectory distribution. We propose the Return Augmented Decision Transformer (RADT) method, where we augment the return in the source domain by aligning its distribution with that in the target domain. We provide the theoretical analysis demonstrating that the RCSL policy learned from RADT achieves the same level of suboptimality as would be obtained without a dynamics shift. We introduce two practical implementations RADT-DARA and RADT-MV respectively. Extensive experiments conducted on D4RL datasets reveal that our methods generally outperform dynamic programming based methods in off-dynamics RL scenarios.
The recent success of large language models (LLMs) trained on static, pre-collected, general datasets has sparked numerous research directions and applications. One such direction addresses the non-trivial challenge of integrating pre-trained LLMs into dynamic data distributions, task structures, and user preferences. Pre-trained LLMs, when tailored for specific needs, often experience significant performance degradation in previous knowledge domains -- a phenomenon known as "catastrophic forgetting". While extensively studied in the continual learning (CL) community, it presents new manifestations in the realm of LLMs. In this survey, we provide a comprehensive overview of the current research progress on LLMs within the context of CL. This survey is structured into four main sections: we first describe an overview of continually learning LLMs, consisting of two directions of continuity: vertical continuity (or vertical continual learning), i.e., continual adaptation from general to specific capabilities, and horizontal continuity (or horizontal continual learning), i.e., continual adaptation across time and domains (Section 3). We then summarize three stages of learning LLMs in the context of modern CL: Continual Pre-Training (CPT), Domain-Adaptive Pre-training (DAP), and Continual Fine-Tuning (CFT) (Section 4). Then we provide an overview of evaluation protocols for continual learning with LLMs, along with the current available data sources (Section 5). Finally, we discuss intriguing questions pertaining to continual learning for LLMs (Section 6). The full list of papers examined in this survey is available at //github.com/Wang-ML-Lab/llm-continual-learning-survey.
Knowledge graph embedding, which aims to represent entities and relations as low dimensional vectors (or matrices, tensors, etc.), has been shown to be a powerful technique for predicting missing links in knowledge graphs. Existing knowledge graph embedding models mainly focus on modeling relation patterns such as symmetry/antisymmetry, inversion, and composition. However, many existing approaches fail to model semantic hierarchies, which are common in real-world applications. To address this challenge, we propose a novel knowledge graph embedding model---namely, Hierarchy-Aware Knowledge Graph Embedding (HAKE)---which maps entities into the polar coordinate system. HAKE is inspired by the fact that concentric circles in the polar coordinate system can naturally reflect the hierarchy. Specifically, the radial coordinate aims to model entities at different levels of the hierarchy, and entities with smaller radii are expected to be at higher levels; the angular coordinate aims to distinguish entities at the same level of the hierarchy, and these entities are expected to have roughly the same radii but different angles. Experiments demonstrate that HAKE can effectively model the semantic hierarchies in knowledge graphs, and significantly outperforms existing state-of-the-art methods on benchmark datasets for the link prediction task.
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