Deep learning models that leverage large datasets are often the state of the art for modelling molecular properties. When the datasets are smaller (< 2000 molecules), it is not clear that deep learning approaches are the right modelling tool. In this work we perform an extensive study of the calibration and generalizability of probabilistic machine learning models on small chemical datasets. Using different molecular representations and models, we analyse the quality of their predictions and uncertainties in a variety of tasks (binary, regression) and datasets. We also introduce two simulated experiments that evaluate their performance: (1) Bayesian optimization guided molecular design, (2) inference on out-of-distribution data via ablated cluster splits. We offer practical insights into model and feature choice for modelling small chemical datasets, a common scenario in new chemical experiments. We have packaged our analysis into the DIONYSUS repository, which is open sourced to aid in reproducibility and extension to new datasets.

在我们最近在加纳被动饮食监测的饮食评估现场研究中，我们收集了超过25万件野外图像。该数据集是一种持续的努力，旨在通过被动监控摄像头技术在低收入和中等收入国家中准确测量单个食物和营养摄入量。目前的数据集涉及加纳农村地区和城市地区的20个家庭（74个受试者），研究中使用了两种不同类型的可穿戴摄像机。一旦开始，可穿戴摄像机会不断捕获受试者的活动，该活动会产生大量的数据，以便在进行分析之前清洁和注释。为了简化数据后处理和注释任务，我们提出了一个新颖的自学学习框架，以将大量以自我为中心的图像聚集到单独的事件中。每个事件都由一系列时间连续和上下文相似的图像组成。通过将图像聚集到单独的事件中，注释者和营养师可以更有效地检查和分析数据，并促进随后的饮食评估过程。在带有地面真实标签的固定测试套装上验证，拟议的框架在聚集质量和分类准确性方面优于基准。

A Digital Twin (DT) is a simulation of a physical system that provides information to make decisions that add economic, social or commercial value. The behaviour of a physical system changes over time, a DT must therefore be continually updated with data from the physical systems to reflect its changing behaviour. For resource-constrained systems, updating a DT is non-trivial because of challenges such as on-board learning and the off-board data transfer. This paper presents a framework for updating data-driven DTs of resource-constrained systems geared towards system health monitoring. The proposed solution consists of: (1) an on-board system running a light-weight DT allowing the prioritisation and parsimonious transfer of data generated by the physical system; and (2) off-board robust updating of the DT and detection of anomalous behaviours. Two case studies are considered using a production gas turbine engine system to demonstrate the digital representation accuracy for real-world, time-varying physical systems.

The visual dimension of cities has been a fundamental subject in urban studies, since the pioneering work of scholars such as Sitte, Lynch, Arnheim, and Jacobs. Several decades later, big data and artificial intelligence (AI) are revolutionizing how people move, sense, and interact with cities. This paper reviews the literature on the appearance and function of cities to illustrate how visual information has been used to understand them. A conceptual framework, Urban Visual Intelligence, is introduced to systematically elaborate on how new image data sources and AI techniques are reshaping the way researchers perceive and measure cities, enabling the study of the physical environment and its interactions with socioeconomic environments at various scales. The paper argues that these new approaches enable researchers to revisit the classic urban theories and themes, and potentially help cities create environments that are more in line with human behaviors and aspirations in the digital age.

Learning to predict masked tokens in a sequence has been shown to be a powerful pretraining objective for large-scale language models. After training, such masked language models can provide distributions of tokens conditioned on bidirectional context. In this short draft, we show that such bidirectional conditionals often demonstrate considerable inconsistencies, i.e., they can not be derived from a coherent joint distribution when considered together. We empirically quantify such inconsistencies in the simple scenario of bigrams for two common styles of masked language models: T5-style and BERT-style. For example, we show that T5 models often confuse its own preference regarding two similar bigrams. Such inconsistencies may represent a theoretical pitfall for the research work on sampling sequences based on the bidirectional conditionals learned by BERT-style MLMs. This phenomenon also means that T5-style MLMs capable of infilling will generate discrepant results depending on how much masking is given, which may represent a particular trust issue.

We study the problem of planning under model uncertainty in an online meta-reinforcement learning (RL) setting where an agent is presented with a sequence of related tasks with limited interactions per task. The agent can use its experience in each task and across tasks to estimate both the transition model and the distribution over tasks. We propose an algorithm to meta-learn the underlying structure across tasks, utilize it to plan in each task, and upper-bound the regret of the planning loss. Our bound suggests that the average regret over tasks decreases as the number of tasks increases and as the tasks are more similar. In the classical single-task setting, it is known that the planning horizon should depend on the estimated model's accuracy, that is, on the number of samples within task. We generalize this finding to meta-RL and study this dependence of planning horizons on the number of tasks. Based on our theoretical findings, we derive heuristics for selecting slowly increasing discount factors, and we validate its significance empirically.

Recent trends in language modeling have focused on increasing performance through scaling, and have resulted in an environment where training language models is out of reach for most researchers and practitioners. While most in the community are asking how to push the limits of extreme computation, we ask the opposite question: How far can we get with a single GPU in just one day? We investigate the downstream performance achievable with a transformer-based language model trained completely from scratch with masked language modeling for a single day on a single consumer GPU. Aside from re-analyzing nearly all components of the pretraining pipeline for this scenario and providing a modified pipeline with performance close to BERT, we investigate why scaling down is hard, and which modifications actually improve performance in this scenario. We provide evidence that even in this constrained setting, performance closely follows scaling laws observed in large-compute settings. Through the lens of scaling laws, we categorize a range of recent improvements to training and architecture and discuss their merit and practical applicability (or lack thereof) for the limited compute setting.

While inferring common actor states (such as position or velocity) is an important and well-explored task of the perception system aboard a self-driving vehicle (SDV), it may not always provide sufficient information to the SDV. This is especially true in the case of active emergency vehicles (EVs), where light-based signals also need to be captured to provide a full context. We consider this problem and propose a sequential methodology for the detection of active EVs, using an off-the-shelf CNN model operating at a frame level and a downstream smoother that accounts for the temporal aspect of flashing EV lights. We also explore model improvements through data augmentation and training with additional hard samples.

A key feature of federated learning (FL) is to preserve the data privacy of end users. However, there still exist potential privacy leakage in exchanging gradients under FL. As a result, recent research often explores the differential privacy (DP) approaches to add noises to the computing results to address privacy concerns with low overheads, which however degrade the model performance. In this paper, we strike the balance of data privacy and efficiency by utilizing the pervasive social connections between users. Specifically, we propose SCFL, a novel Social-aware Clustered Federated Learning scheme, where mutually trusted individuals can freely form a social cluster and aggregate their raw model updates (e.g., gradients) inside each cluster before uploading to the cloud for global aggregation. By mixing model updates in a social group, adversaries can only eavesdrop the social-layer combined results, but not the privacy of individuals. We unfold the design of SCFL in three steps. \emph{i) Stable social cluster formation. Considering users' heterogeneous training samples and data distributions, we formulate the optimal social cluster formation problem as a federation game and devise a fair revenue allocation mechanism to resist free-riders. ii) Differentiated trust-privacy mapping}. For the clusters with low mutual trust, we design a customizable privacy preservation mechanism to adaptively sanitize participants' model updates depending on social trust degrees. iii) Distributed convergence}. A distributed two-sided matching algorithm is devised to attain an optimized disjoint partition with Nash-stable convergence. Experiments on Facebook network and MNIST/CIFAR-10 datasets validate that our SCFL can effectively enhance learning utility, improve user payoff, and enforce customizable privacy protection.

In the future, service robots are expected to be able to operate autonomously for long periods of time without human intervention. Many work striving for this goal have been emerging with the development of robotics, both hardware and software. Today we believe that an important underpinning of long-term robot autonomy is the ability of robots to learn on site and on-the-fly, especially when they are deployed in changing environments or need to traverse different environments. In this paper, we examine the problem of long-term autonomy from the perspective of robot learning, especially in an online way, and discuss in tandem its premise "data" and the subsequent "deployment".