Towards Urban General Intelligence: A Review and Outlook of Urban Foundation Models

Machine learning techniques are now integral to the advancement of intelligent urban services, playing a crucial role in elevating the efficiency, sustainability, and livability of urban environments. The recent emergence of foundation models such as ChatGPT marks a revolutionary shift in the fields of machine learning and artificial intelligence. Their unparalleled capabilities in contextual understanding, problem solving, and adaptability across a wide range of tasks suggest that integrating these models into urban domains could have a transformative impact on the development of smart cities. Despite growing interest in Urban Foundation Models~(UFMs), this burgeoning field faces challenges such as a lack of clear definitions, systematic reviews, and universalizable solutions. To this end, this paper first introduces the concept of UFM and discusses the unique challenges involved in building them. We then propose a data-centric taxonomy that categorizes current UFM-related works, based on urban data modalities and types. Furthermore, to foster advancement in this field, we present a promising framework aimed at the prospective realization of UFMs, designed to overcome the identified challenges. Additionally, we explore the application landscape of UFMs, detailing their potential impact in various urban contexts. Relevant papers and open-source resources have been collated and are continuously updated at https://github.com/usail-hkust/Awesome-Urban-Foundation-Models.

Large Language Models as Traffic Signal Control Agents: Capacity and Opportunity

Traffic signal control is crucial for optimizing the efficiency of road network by regulating traffic light phases. Existing research predominantly focuses on heuristic or reinforcement learning (RL)-based methods, which often lack transferability across diverse traffic scenarios and suffer from poor interpretability. This paper introduces a novel approach, LLMLight, utilizing large language models (LLMs) for traffic signal control tasks. By leveraging LLMs' impressive generalization and zero-shot reasoning capabilities, LLMLight executes a human-like decision-making process for efficient traffic management. Specifically, the framework begins by composing task descriptions, current traffic conditions, and prior knowledge into a prompt. Subsequently, we utilize LLM's chain-of-thought (CoT) reasoning ability to identify the next traffic signal phase, ensuring optimal efficiency in the road network. LLMLight achieves state-of-the-art (SOTA) or competitive results across five real-world traffic datasets. Notably, LLMLight showcases remarkable generalization, interpretability, and zero-shot reasoning abilities, even without any training for transportation management tasks. Our project is available at https://github.com/usail-hkust/LLMTSCS.

Applying Large Language Models to Power Systems: Potential Security Threats

Applying large language models (LLMs) to power systems presents a promising avenue for enhancing decision-making and operational efficiency. However, this action may also incur potential security threats, which have not been fully recognized so far. To this end, this letter analyzes potential threats incurred by applying LLMs to power systems, emphasizing the need for urgent research and development of countermeasures.

Entire Space Cascade Delayed Feedback Modeling for Effective Conversion Rate Prediction

Conversion rate (CVR) prediction is an essential task for large-scale e-commerce platforms. However, refund behaviors frequently occur after conversion in online shopping systems, which drives us to pay attention to effective conversion for building healthier shopping services. This paper defines the probability of item purchasing without any subsequent refund as an effective conversion rate (ECVR). A simple paradigm for ECVR prediction is to decompose it into two sub-tasks: CVR prediction and post-conversion refund rate (RFR) prediction. However, RFR prediction suffers from data sparsity (DS) and sample selection bias (SSB) issues, as the refund behaviors are only available after user purchase. Furthermore, there is delayed feedback in both conversion and refund events and they are sequentially dependent, named cascade delayed feedback (CDF), which significantly harms data freshness for model training. Previous studies mainly focus on tackling DS and SSB or delayed feedback for a single event. To jointly tackle these issues in ECVR prediction, we propose an Entire space CAscade Delayed feedback modeling (ECAD) method. Specifically, ECAD deals with DS and SSB by constructing two tasks including CVR prediction and conversion \& refund rate (CVRFR) prediction using the entire space modeling framework. In addition, it carefully schedules auxiliary tasks to leverage both conversion and refund time within data to alleviate CDF. Experimental results on the offline industrial dataset and online A/B testing demonstrate the effectiveness of ECAD. In addition, ECAD has been deployed in one of the recommender systems in Alibaba, contributing to a significant improvement of ECVR.

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.

Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry and condensed matter physics. Efficiency and equivariance are two important, but conflicting factors. In this work, we propose a SE(3)-equivariant network, named QHNet, that achieves efficiency and equivariance. Our key advance lies at the innovative design of QHNet architecture, which not only obeys the underlying symmetries, but also enables the reduction of number of tensor products by 92\%. In addition, QHNet prevents the exponential growth of channel dimension when more atom types are involved. We perform experiments on MD17 datasets, including four molecular systems. Experimental results show that our QHNet can achieve comparable performance to the state of the art methods at a significantly faster speed. Besides, our QHNet consumes 50\% less memory due to its streamlined architecture. Our code is publicly available as part of the AIRS library (\url{https://github.com/divelab/AIRS}).

Learning Sparsity of Representations with Discrete Latent Variables

Deep latent generative models have attracted increasing attention due to the capacity of combining the strengths of deep learning and probabilistic models in an elegant way. The data representations learned with the models are often continuous and dense. However in many applications, sparse representations are expected, such as learning sparse high dimensional embedding of data in an unsupervised setting, and learning multi-labels from thousands of candidate tags in a supervised setting. In some scenarios, there could be further restriction on degree of sparsity: the number of non-zero features of a representation cannot be larger than a pre-defined threshold $L_0$. In this paper we propose a sparse deep latent generative model SDLGM to explicitly model degree of sparsity and thus enable to learn the sparse structure of the data with the quantified sparsity constraint. The resulting sparsity of a representation is not fixed, but fits to the observation itself under the pre-defined restriction. In particular, we introduce to each observation $i$ an auxiliary random variable $L_i$, which models the sparsity of its representation. The sparse representations are then generated with a two-step sampling process via two Gumbel-Softmax distributions. For inference and learning, we develop an amortized variational method based on MC gradient estimator. The resulting sparse representations are differentiable with backpropagation. The experimental evaluation on multiple datasets for unsupervised and supervised learning problems shows the benefits of the proposed method.

Uncertainty Propagation in Node Classification

Quantifying predictive uncertainty of neural networks has recently attracted increasing attention. In this work, we focus on measuring uncertainty of graph neural networks (GNNs) for the task of node classification. Most existing GNNs model message passing among nodes. The messages are often deterministic. Questions naturally arise: Does there exist uncertainty in the messages? How could we propagate such uncertainty over a graph together with messages? To address these issues, we propose a Bayesian uncertainty propagation (BUP) method, which embeds GNNs in a Bayesian modeling framework, and models predictive uncertainty of node classification with Bayesian confidence of predictive probability and uncertainty of messages. Our method proposes a novel uncertainty propagation mechanism inspired by Gaussian models. Moreover, we present an uncertainty oriented loss for node classification that allows the GNNs to clearly integrate predictive uncertainty in learning procedure. Consequently, the training examples with large predictive uncertainty will be penalized. We demonstrate the BUP with respect to prediction reliability and out-of-distribution (OOD) predictions. The learned uncertainty is also analyzed in depth. The relations between uncertainty and graph topology, as well as predictive uncertainty in the OOD cases are investigated with extensive experiments. The empirical results with popular benchmark datasets demonstrate the superior performance of the proposed method.

Multi-objective Generative Design of Three-Dimensional Composite Materials

Composite materials with 3D architectures are desirable in a variety of applications for the capability of tailoring their properties to meet multiple functional requirements. By the arrangement of materials' internal components, structure design is of great significance in tuning the properties of the composites. However, most of the composite structures are proposed by empirical designs following existing patterns. Hindered by the complexity of 3D structures, it is hard to extract customized structures with multiple desired properties from large design space. Here we report a multi-objective driven Wasserstein generative adversarial network (MDWGAN) to implement inverse designs of 3D composite structures according to given geometrical, structural and mechanical requirements. Our framework consists a GAN based network which generates 3D composite structures possessing with similar geometrical and structural features to the target dataset. Besides, multiple objectives are introduced to our framework for the control of mechanical property and isotropy of the composites. Real time calculation of the properties in training iterations is achieved by an accurate surrogate model. We constructed a small and concise dataset to illustrate our framework. With multiple objectives combined by their weight, and the 3D-GAN act as a soft constraint, our framework is proved to be capable of tuning the properties of the generated composites in multiple aspects, while keeping the selected features of different kinds of structures. The feasibility on small dataset and potential scalability on objectives of other properties make our work a novel, effective approach to provide fast, experience free composite structure designs for various functional materials.

A Text-guided Protein Design Framework

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level properties. Yet, whether the incorporation of such text data can help protein design tasks has not been explored. To bridge this gap, we propose ProteinDT, a multi-modal framework that leverages textual descriptions for protein design. ProteinDT consists of three subsequent steps: ProteinCLAP that aligns the representation of two modalities, a facilitator that generates the protein representation from the text modality, and a decoder that generates the protein sequences from the representation. To train ProteinDT, we construct a large dataset, SwissProtCLAP, with 441K text and protein pairs. We empirically verify the effectiveness of ProteinDT from three aspects: (1) consistently superior performance on four out of six protein property prediction benchmarks; (2) over 90% accuracy for text-guided protein generation; and (3) promising results for zero-shot text-guided protein editing.