Molecular property optimization (MPO) problems are inherently challenging since they are formulated over discrete, unstructured spaces and the labeling process involves expensive simulations or experiments, which fundamentally limits the amount of available data. Bayesian optimization (BO) is a powerful and popular framework for efficient optimization of noisy, black-box objective functions (e.g., measured property values), thus is a potentially attractive framework for MPO. To apply BO to MPO problems, one must select a structured molecular representation that enables construction of a probabilistic surrogate model. Many molecular representations have been developed, however, they are all high-dimensional, which introduces important challenges in the BO process -- mainly because the curse of dimensionality makes it difficult to define and perform inference over a suitable class of surrogate models. This challenge has been recently addressed by learning a lower-dimensional encoding of a SMILE or graph representation of a molecule in an unsupervised manner and then performing BO in the encoded space. In this work, we show that such methods have a tendency to "get stuck," which we hypothesize occurs since the mapping from the encoded space to property values is not necessarily well-modeled by a Gaussian process. We argue for an alternative approach that combines numerical molecular descriptors with a sparse axis-aligned Gaussian process model, which is capable of rapidly identifying sparse subspaces that are most relevant to modeling the unknown property function. We demonstrate that our proposed method substantially outperforms existing MPO methods on a variety of benchmark and real-world problems. Specifically, we show that our method can routinely find near-optimal molecules out of a set of more than $>100$k alternatives within 100 or fewer expensive queries.

Real-world last-mile delivery datasets are crucial for research in logistics, supply chain management, and spatio-temporal data mining. Despite a plethora of algorithms developed to date, no widely accepted, publicly available last-mile delivery dataset exists to support research in this field. In this paper, we introduce \texttt{LaDe}, the first publicly available last-mile delivery dataset with millions of packages from the industry. LaDe has three unique characteristics: (1) Large-scale. It involves 10,677k packages of 21k couriers over 6 months of real-world operation. (2) Comprehensive information. It offers original package information, such as its location and time requirements, as well as task-event information, which records when and where the courier is while events such as task-accept and task-finish events happen. (3) Diversity. The dataset includes data from various scenarios, including package pick-up and delivery, and from multiple cities, each with its unique spatio-temporal patterns due to their distinct characteristics such as populations. We verify LaDe on three tasks by running several classical baseline models per task. We believe that the large-scale, comprehensive, diverse feature of LaDe can offer unparalleled opportunities to researchers in the supply chain community, data mining community, and beyond. The dataset homepage is publicly available at https://huggingface.co/datasets/Cainiao-AI/LaDe.

Despite increasing interest in the automatic detection of media frames in NLP, the problem is typically simplified as single-label classification and adopts a topic-like view on frames, evading modelling the broader document-level narrative. In this work, we revisit a widely used conceptualization of framing from the communication sciences which explicitly captures elements of narratives, including conflict and its resolution, and integrate it with the narrative framing of key entities in the story as heroes, victims or villains. We adapt an effective annotation paradigm that breaks a complex annotation task into a series of simpler binary questions, and present an annotated data set of English news articles, and a case study on the framing of climate change in articles from news outlets across the political spectrum. Finally, we explore automatic multi-label prediction of our frames with supervised and semi-supervised approaches, and present a novel retrieval-based method which is both effective and transparent in its predictions. We conclude with a discussion of opportunities and challenges for future work on document-level models of narrative framing.

Drones as advanced cyber-physical systems are undergoing a transformative shift with the advent of vision-based learning, a field that is rapidly gaining prominence due to its profound impact on drone autonomy and functionality. Different from existing task-specific surveys, this review offers a comprehensive overview of vision-based learning in drones, emphasizing its pivotal role in enhancing their operational capabilities under various scenarios. We start by elucidating the fundamental principles of vision-based learning, highlighting how it significantly improves drones' visual perception and decision-making processes. We then categorize vision-based control methods into indirect, semi-direct, and end-to-end approaches from the perception-control perspective. We further explore various applications of vision-based drones with learning capabilities, ranging from single-agent systems to more complex multi-agent and heterogeneous system scenarios, and underscore the challenges and innovations characterizing each area. Finally, we explore open questions and potential solutions, paving the way for ongoing research and development in this dynamic and rapidly evolving field. With growing large language models (LLMs) and embodied intelligence, vision-based learning for drones provides a promising but challenging road towards artificial general intelligence (AGI) in 3D physical world.

AI alignment aims to make AI systems behave in line with human intentions and values. As AI systems grow more capable, so do risks from misalignment. To provide a comprehensive and up-to-date overview of the alignment field, in this survey, we delve into the core concepts, methodology, and practice of alignment. First, we identify four principles as the key objectives of AI alignment: Robustness, Interpretability, Controllability, and Ethicality (RICE). Guided by these four principles, we outline the landscape of current alignment research and decompose them into two key components: forward alignment and backward alignment. The former aims to make AI systems aligned via alignment training, while the latter aims to gain evidence about the systems' alignment and govern them appropriately to avoid exacerbating misalignment risks. On forward alignment, we discuss techniques for learning from feedback and learning under distribution shift. On backward alignment, we discuss assurance techniques and governance practices. We also release and continually update the website (www.alignmentsurvey.com) which features tutorials, collections of papers, blog posts, and other resources.

Pre-trained Vision-Language Models (VLMs) utilizing extensive image-text paired data have demonstrated unprecedented image-text association capabilities, achieving remarkable results across various downstream tasks. A critical challenge is how to make use of existing large-scale pre-trained VLMs, which are trained on common objects, to perform the domain-specific transfer for accomplishing domain-related downstream tasks. A critical challenge is how to make use of existing large-scale pre-trained VLMs, which are trained on common objects, to perform the domain-specific transfer for accomplishing domain-related downstream tasks. In this paper, we propose a new framework that includes the Domain pre-trained Vision-Language Model (DVLM), bridging the gap between the General Vision-Language Model (GVLM) and domain-specific downstream tasks. Moreover, we present an image-text paired dataset in the field of remote sensing (RS), RS5M, which has 5 million RS images with English descriptions. The dataset is obtained from filtering publicly available image-text paired datasets and captioning label-only RS datasets with pre-trained VLM. These constitute the first large-scale RS image-text paired dataset. Additionally, we fine-tuned the CLIP model and tried several Parameter-Efficient Fine-Tuning methods on RS5M to implement the DVLM. Experimental results show that our proposed dataset is highly effective for various tasks, and our model GeoRSCLIP improves upon the baseline or previous state-of-the-art model by $3\%\sim20\%$ in Zero-shot Classification (ZSC), $3\%\sim6\%$ in Remote Sensing Cross-Modal Text-Image Retrieval (RSCTIR) and $4\%\sim5\%$ in Semantic Localization (SeLo) tasks. Dataset and models have been released in: \url{https://github.com/om-ai-lab/RS5M}.

Active flow control is a long-standing topic in fluid mechanics. By using different kinds of actuators, it alters the flow behavior to improve the aerodynamics/hydrodynamic performance of a flow system. One such usage is for drag reduction, which is of importance because annually a large amount of energy is being consumed to overcome the drag forces encountered in many engineering applications such as ground, air, and sea vehicles [1], For example, in ground vehicles, the aerodynamics drag has a part of approximately 27% in the total fuel consumption [2]. Thus, achieving effective and stable flow control for drag force reduction is important. Unfortunately, due to the combination of non-linearity, time-dependence, and high-dimensionality intrinsic to the Navier-Stokes equations and the computational power needed for calculations, finding efficient strategies for performing active flow control is highly sophisticated [3, 4]. Active flow control has been discussed in simulations using reduced-order models and harmonic forcing [5], direct simulations coupled with the adjoint method [6], or linearized models [7], and mode tracking methods [8]. Realistic actuation mechanisms such as acoustic excitation [9], synthetic jets [9], plasma actuators [10, 11], suction mechanisms [12], transverse motion [13], periodic oscillations [14], oscillating foils [15], air jets [16], and the Lorentz forces in conductive media [16], are also discussed in detail, as well as limitations imposed by real-world systems[17]. Similar experimental work has been performed, to control either the cavitation instability [18], the vortex flow behind a conical fore-body [19], or the flow separation over a circular cylinder [20].

Factor importance measures the impact of each feature on output prediction accuracy. Many existing works focus on the model-based importance, but an important feature in one learning algorithm may hold little significance in another model. Hence, a factor importance measure ought to characterize the feature's predictive potential without relying on a specific prediction algorithm. Such algorithm-agnostic importance is termed as intrinsic importance in Williamson et al. (2023), but their estimator again requires model fitting. To bypass the modeling step, we present the equivalence between predictiveness potential and total Sobol' indices from global sensitivity analysis, and introduce a novel consistent estimator that can be directly estimated from noisy data. Integrating with forward selection and backward elimination gives rise to FIRST, Factor Importance Ranking and Selection using Total (Sobol') indices. Extensive simulations are provided to demonstrate the effectiveness of FIRST on regression and binary classification problems, and a clear advantage over the state-of-the-art methods.

We consider the problem of sampling discrete field configurations $\phi$ from the Boltzmann distribution $[d\phi] Z^{-1} e^{-S[\phi]}$, where $S$ is the lattice-discretization of the continuous Euclidean action $\mathcal S$ of some quantum field theory. Since such densities arise as the approximation of the underlying functional density $[\mathcal D\phi(x)] \mathcal Z^{-1} e^{-\mathcal S[\phi(x)]}$, we frame the task as an instance of operator learning. In particular, we propose to approximate a time-dependent operator $\mathcal V_t$ whose time integral provides a mapping between the functional distributions of the free theory $[\mathcal D\phi(x)] \mathcal Z_0^{-1} e^{-\mathcal S_{0}[\phi(x)]}$ and of the target theory $[\mathcal D\phi(x)]\mathcal Z^{-1}e^{-\mathcal S[\phi(x)]}$. Whenever a particular lattice is chosen, the operator $\mathcal V_t$ can be discretized to a finite dimensional, time-dependent vector field $V_t$ which in turn induces a continuous normalizing flow between finite dimensional distributions over the chosen lattice. This flow can then be trained to be a diffeormorphism between the discretized free and target theories $[d\phi] Z_0^{-1} e^{-S_{0}[\phi]}$, $[d\phi] Z^{-1}e^{-S[\phi]}$. We run experiments on the $\phi^4$-theory to explore to what extent such operator-based flow architectures generalize to lattice sizes they were not trained on and show that pretraining on smaller lattices can lead to speedup over training only a target lattice size.

Space AI has become increasingly important and sometimes even necessary for government, businesses, and society. An active research topic under this mission is integrating federated learning (FL) with satellite communications (SatCom) so that numerous low Earth orbit (LEO) satellites can collaboratively train a machine learning model. However, the special communication environment of SatCom leads to a very slow FL training process up to days and weeks. This paper proposes NomaFedHAP, a novel FL-SatCom approach tailored to LEO satellites, that (1) utilizes high-altitude platforms (HAPs) as distributed parameter servers (PS) to enhance satellite visibility, and (2) introduces non-orthogonal multiple access (NOMA) into LEO to enable fast and bandwidth-efficient model transmissions. In addition, NomaFedHAP includes (3) a new communication topology that exploits HAPs to bridge satellites among different orbits to mitigate the Doppler shift, and (4) a new FL model aggregation scheme that optimally balances models between different orbits and shells. Moreover, we (5) derive a closed-form expression of the outage probability for satellites in near and far shells, as well as for the entire system. Our extensive simulations have validated the mathematical analysis and demonstrated the superior performance of NomaFedHAP in achieving fast and efficient FL model convergence with high accuracy as compared to the state-of-the-art.