Active Test-Time Adaptation: Theoretical Analyses and An Algorithm

Test-time adaptation (TTA) addresses distribution shifts for streaming test data in unsupervised settings. Currently, most TTA methods can only deal with minor shifts and rely heavily on heuristic and empirical studies. To advance TTA under domain shifts, we propose the novel problem setting of active test-time adaptation (ATTA) that integrates active learning within the fully TTA setting. We provide a learning theory analysis, demonstrating that incorporating limited labeled test instances enhances overall performances across test domains with a theoretical guarantee. We also present a sample entropy balancing for implementing ATTA while avoiding catastrophic forgetting (CF). We introduce a simple yet effective ATTA algorithm, known as SimATTA, using real-time sample selection techniques. Extensive experimental results confirm consistency with our theoretical analyses and show that the proposed ATTA method yields substantial performance improvements over TTA methods while maintaining efficiency and shares similar effectiveness to the more demanding active domain adaptation (ADA) methods. Our code is available at https://github.com/divelab/ATTA

TrustLLM: Trustworthiness in Large Language Models

Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. Therefore, ensuring the trustworthiness of LLMs emerges as an important topic. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and utility (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Finally, we emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. Knowing the specific trustworthy technologies that have been employed is crucial for analyzing their effectiveness.

Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural sciences. Today, AI has started to advance natural sciences by improving, accelerating, and enabling our understanding of natural phenomena at a wide range of spatial and temporal scales, giving rise to a new area of research known as AI for science (AI4Science). Being an emerging research paradigm, AI4Science is unique in that it is an enormous and highly interdisciplinary area. Thus, a unified and technical treatment of this field is needed yet challenging. This paper aims to provide a technically thorough account of a subarea of AI4Science; namely, AI for quantum, atomistic, and continuum systems. These areas aim at understanding the physical world from the subatomic (wavefunctions and electron density), atomic (molecules, proteins, materials, and interactions), to macro (fluids, climate, and subsurface) scales and form an important subarea of AI4Science. A unique advantage of focusing on these areas is that they largely share a common set of challenges, thereby allowing a unified and foundational treatment. A key common challenge is how to capture physics first principles, especially symmetries, in natural systems by deep learning methods. We provide an in-depth yet intuitive account of techniques to achieve equivariance to symmetry transformations. We also discuss other common technical challenges, including explainability, out-of-distribution generalization, knowledge transfer with foundation and large language models, and uncertainty quantification. To facilitate learning and education, we provide categorized lists of resources that we found to be useful. We strive to be thorough and unified and hope this initial effort may trigger more community interests and efforts to further advance AI4Science.

Graph Structure and Feature Extrapolation for Out-of-Distribution Generalization

Out-of-distribution (OOD) generalization deals with the prevalent learning scenario where test distribution shifts from training distribution. With rising application demands and inherent complexity, graph OOD problems call for specialized solutions. While data-centric methods exhibit performance enhancements on many generic machine learning tasks, there is a notable absence of data augmentation methods tailored for graph OOD generalization. In this work, we propose to achieve graph OOD generalization with the novel design of non-Euclidean-space linear extrapolation. The proposed augmentation strategy extrapolates both structure and feature spaces to generate OOD graph data. Our design tailors OOD samples for specific shifts without corrupting underlying causal mechanisms. Theoretical analysis and empirical results evidence the effectiveness of our method in solving target shifts, showing substantial and constant improvements across various graph OOD tasks.

Joint Learning of Label and Environment Causal Independence for Graph Out-of-Distribution Generalization

We tackle the problem of graph out-of-distribution (OOD) generalization. Existing graph OOD algorithms either rely on restricted assumptions or fail to exploit environment information in training data. In this work, we propose to simultaneously incorporate label and environment causal independence (LECI) to fully make use of label and environment information, thereby addressing the challenges faced by prior methods on identifying causal and invariant subgraphs. We further develop an adversarial training strategy to jointly optimize these two properties for causal subgraph discovery with theoretical guarantees. Extensive experiments and analysis show that LECI significantly outperforms prior methods on both synthetic and real-world datasets, establishing LECI as a practical and effective solution for graph OOD generalization.

GOOD: A Graph Out-of-Distribution Benchmark

Out-of-distribution (OOD) learning deals with scenarios in which training and test data follow different distributions. Although general OOD problems have been intensively studied in machine learning, graph OOD is only an emerging area of research. Currently, there lacks a systematic benchmark tailored to graph OOD method evaluation. In this work, we aim at developing an OOD benchmark, known as GOOD, for graphs specifically. We explicitly make distinctions between covariate and concept shifts and design data splits that accurately reflect different shifts. We consider both graph and node prediction tasks as there are key differences when designing shifts. Overall, GOOD contains 8 datasets with 14 domain selections. When combined with covariate, concept, and no shifts, we obtain 42 different splits. We provide performance results on 7 commonly used baseline methods with 10 random runs. This results in 294 dataset-model combinations in total. Our results show significant performance gaps between in-distribution and OOD settings. Our results also shed light on different performance trends between covariate and concept shifts by different methods. Our GOOD benchmark is a growing project and expects to expand in both quantity and variety of resources as the area develops. The GOOD benchmark can be accessed via $\href{https://github.com/divelab/GOOD/}{\text{https://github.com/divelab/GOOD/}}$.