Gradient-based attribution methods aim to explain decisions of deep learning models but so far lack identifiability guarantees. Here, we propose a method to generate attribution maps with identifiability guarantees by developing a regularized contrastive learning algorithm trained on time-series data plus a new attribution method called Inverted Neuron Gradient (collectively named xCEBRA). We show theoretically that xCEBRA has favorable properties for identifying the Jacobian matrix of the data generating process. Empirically, we demonstrate robust approximation of zero vs. non-zero entries in the ground-truth attribution map on synthetic datasets, and significant improvements across previous attribution methods based on feature ablation, Shapley values, and other gradient-based methods. Our work constitutes a first example of identifiable inference of time-series attribution maps and opens avenues to a better understanding of time-series data, such as for neural dynamics and decision-processes within neural networks.

The foundation model enables general-purpose problem-solving and enjoys desirable rapid adaptation due to its adopted cross-task generalization paradigms, e.g., pretraining, meta-training, and finetuning. Recent advances in these paradigms show the crucial role of challenging tasks' prioritized sampling in enhancing adaptation robustness. However, ranking task difficulties exhausts massive task queries to evaluate, thus computation and annotation intensive, which is typically unaffordable in practice. This work underscores the criticality of both adaptation robustness and learning efficiency, especially in scenarios where tasks are risky or costly to evaluate, e.g., policy evaluations in Markov decision processes (MDPs) or inference with large models. To this end, we present Model Predictive Task Sampling (MPTS) to establish connections between the task space and adaptation risk landscape to form a theoretical guideline in robust active task sampling. MPTS characterizes the task episodic information with a generative model and directly predicts task-specific adaptation risk values from posterior inference. The developed risk learner can amortize expensive evaluation and provably approximately rank task difficulties in the pursuit of task robust adaptation. MPTS can be seamlessly integrated into zero-shot, few-shot, and many-shot learning paradigms. Extensive experimental results are conducted to exhibit the superiority of the proposed framework, remarkably increasing task adaptation robustness and retaining learning efficiency in contrast to existing state-of-the-art (SOTA) methods. The code is available at the project site https://github.com/thu-rllab/MPTS.

Optimization techniques have become increasingly critical due to the ever-growing model complexity and data scale. In particular, teleportation has emerged as a promising approach, which accelerates convergence of gradient descent-based methods by navigating within the loss invariant level set to identify parameters with advantageous geometric properties. Existing teleportation algorithms have primarily demonstrated their effectiveness in optimizing Multi-Layer Perceptrons (MLPs), but their extension to more advanced architectures, such as Convolutional Neural Networks (CNNs) and Transformers, remains challenging. Moreover, they often impose significant computational demands, limiting their applicability to complex architectures. To this end, we introduce an algorithm that projects the gradient of the teleportation objective function onto the input null space, effectively preserving the teleportation within the loss invariant level set and reducing computational cost. Our approach is readily generalizable from MLPs to CNNs, transformers, and potentially other advanced architectures. We validate the effectiveness of our algorithm across various benchmark datasets and optimizers, demonstrating its broad applicability.

In an era where data-driven decision-making and computational efficiency are paramount, optimization plays a foundational role in advancing fields such as mathematics, computer science, operations research, machine learning, and beyond. From refining machine learning models to improving resource allocation and designing efficient algorithms, optimization techniques serve as essential tools for tackling complex problems. This book aims to provide both an introductory guide and a comprehensive reference, equipping readers with the necessary knowledge to understand and apply optimization methods within their respective fields. Our primary goal is to demystify the inner workings of optimization algorithms, including black-box and stochastic optimizers, by offering both formal and intuitive explanations. Starting from fundamental mathematical principles, we derive key results to ensure that readers not only learn how these techniques work but also understand when and why to apply them effectively. By striking a careful balance between theoretical depth and practical application, this book serves a broad audience, from students and researchers to practitioners seeking robust optimization strategies.

This white paper describes some of the design principles for artificial or machine intelligence that guide efforts at Noumenal Labs. These principles are drawn from both nature and from the means by which we come to represent and understand it. The end goal of research and development in this field should be to design machine intelligences that augment our understanding of the world and enhance our ability to act in it, without replacing us. In the first two sections, we examine the core motivation for our approach: resolving the grounding problem. We argue that the solution to the grounding problem rests in the design of models grounded in the world that we inhabit, not mere word models. A machine super intelligence that is capable of significantly enhancing our understanding of the human world must represent the world as we do and be capable of generating new knowledge, building on what we already know. In other words, it must be properly grounded and explicitly designed for rational, empirical inquiry, modeled after the scientific method. A primary implication of this design principle is that agents must be capable of engaging autonomously in causal physics discovery. We discuss the pragmatic implications of this approach, and in particular, the use cases in realistic 3D world modeling and multimodal, multidimensional time series analysis.

The prediction of the Remaining Useful Life of aircraft engines is a critical area in high-reliability sectors such as aerospace and defense. Early failure predictions help ensure operational continuity, reduce maintenance costs, and prevent unexpected failures. Traditional regression models struggle with censored data, which can lead to biased predictions. Survival models, on the other hand, effectively handle censored data, improving predictive accuracy in maintenance processes. This paper introduces a novel approach based on the Rashomon perspective, which considers multiple models that achieve similar performance rather than relying on a single best model. This enables uncertainty quantification in survival probability predictions and enhances decision-making in predictive maintenance. The Rashomon survival curve was introduced to represent the range of survival probability estimates, providing insights into model agreement and uncertainty over time. The results on the CMAPSS dataset demonstrate that relying solely on a single model for RUL estimation may increase risk in some scenarios. The censoring levels significantly impact prediction uncertainty, with longer censoring times leading to greater variability in survival probabilities. These findings underscore the importance of incorporating model multiplicity in predictive maintenance frameworks to achieve more reliable and robust failure predictions. This paper contributes to uncertainty quantification in RUL prediction and highlights the Rashomon perspective as a powerful tool for predictive modeling.

Diffusion models have recently emerged as powerful frameworks for generating high-quality images. While recent studies have explored their application to time series forecasting, these approaches face significant challenges in cross-modal modeling and transforming visual information effectively to capture temporal patterns. In this paper, we propose LDM4TS, a novel framework that leverages the powerful image reconstruction capabilities of latent diffusion models for vision-enhanced time series forecasting. Instead of introducing external visual data, we are the first to use complementary transformation techniques to convert time series into multi-view visual representations, allowing the model to exploit the rich feature extraction capabilities of the pre-trained vision encoder. Subsequently, these representations are reconstructed using a latent diffusion model with a cross-modal conditioning mechanism as well as a fusion module. Experimental results demonstrate that LDM4TS outperforms various specialized forecasting models for time series forecasting tasks.

Alloy design can be framed as a constraint-satisfaction problem. Building on previous methodologies, we propose equipping Gaussian Process Classifiers (GPCs) with physics-informed prior mean functions to model the boundaries of feasible design spaces. Through three case studies, we highlight the utility of informative priors for handling constraints on continuous and categorical properties. (1) Phase Stability: By incorporating CALPHAD predictions as priors for solid-solution phase stability, we enhance model validation using a publicly available XRD dataset. (2) Phase Stability Prediction Refinement: We demonstrate an in silico active learning approach to efficiently correct phase diagrams. (3) Continuous Property Thresholds: By embedding priors into continuous property models, we accelerate the discovery of alloys meeting specific property thresholds via active learning. In each case, integrating physics-based insights into the classification framework substantially improved model performance, demonstrating an efficient strategy for constraint-aware alloy design.

Preparing high-quality datasets required by various data-driven AI and machine learning models has become a cornerstone task in data-driven analysis. Conventional data discovery methods typically integrate datasets towards a single pre-defined quality measure that may lead to bias for downstream tasks. This paper introduces MODis, a framework that discovers datasets by optimizing multiple user-defined, model-performance measures. Given a set of data sources and a model, MODis selects and integrates data sources into a skyline dataset, over which the model is expected to have the desired performance in all the performance measures. We formulate MODis as a multi-goal finite state transducer, and derive three feasible algorithms to generate skyline datasets. Our first algorithm adopts a "reduce-from-universal" strategy, that starts with a universal schema and iteratively prunes unpromising data. Our second algorithm further reduces the cost with a bi-directional strategy that interleaves data augmentation and reduction. We also introduce a diversification algorithm to mitigate the bias in skyline datasets. We experimentally verify the efficiency and effectiveness of our skyline data discovery algorithms, and showcase their applications in optimizing data science pipelines.

The rapid advancement of speech generation technologies in the era of large language models (LLMs) has established discrete speech tokens as a foundational paradigm for speech representation. These tokens, characterized by their discrete, compact, and concise nature, are not only advantageous for efficient transmission and storage, but also inherently compatible with the language modeling framework, enabling seamless integration of speech into text-dominated LLM architectures. Current research categorizes discrete speech tokens into two principal classes: acoustic tokens and semantic tokens, each of which has evolved into a rich research domain characterized by unique design philosophies and methodological approaches. This survey systematically synthesizes the existing taxonomy and recent innovations in discrete speech tokenization, conducts a critical examination of the strengths and limitations of each paradigm, and presents systematic experimental comparisons across token types. Furthermore, we identify persistent challenges in the field and propose potential research directions, aiming to offer actionable insights to inspire future advancements in the development and application of discrete speech tokens.