We present the results of the "Fast Calorimeter Simulation Challenge 2022" -- the CaloChallenge. We study state-of-the-art generative models on four calorimeter shower datasets of increasing dimensionality, ranging from a few hundred voxels to a few tens of thousand voxels. The 31 individual submissions span a wide range of current popular generative architectures, including Variational AutoEncoders (VAEs), Generative Adversarial Networks (GANs), Normalizing Flows, Diffusion models, and models based on Conditional Flow Matching. We compare all submissions in terms of quality of generated calorimeter showers, as well as shower generation time and model size. To assess the quality we use a broad range of different metrics including differences in 1-dimensional histograms of observables, KPD/FPD scores, AUCs of binary classifiers, and the log-posterior of a multiclass classifier. The results of the CaloChallenge provide the most complete and comprehensive survey of cutting-edge approaches to calorimeter fast simulation to date. In addition, our work provides a uniquely detailed perspective on the important problem of how to evaluate generative models. As such, the results presented here should be applicable for other domains that use generative AI and require fast and faithful generation of samples in a large phase space.

Computational molecular design -- the endeavor to design molecules, with various missions, aided by machine learning and molecular dynamics approaches, has been widely applied to create valuable new molecular entities, from small molecule therapeutics to protein biologics. In the small data regime, physics-based approaches model the interaction between the molecule being designed and proteins of key physiological functions, providing structural insights into the mechanism. When abundant data has been collected, a quantitative structure-activity relationship (QSAR) can be more directly constructed from experimental data, from which machine learning can distill key insights to guide the design of the next round of experiment design. Machine learning methodologies can also facilitate physical modeling, from improving the accuracy of force fields and extending them to unseen chemical spaces, to more directly enhancing the sampling on the conformational spaces. We argue that these techniques are mature enough to be applied to not just extend the longevity of life, but the beauty it manifests. In this perspective, we review the current frontiers in the research \& development of skin care products, as well as the statistical and physical toolbox applicable to addressing the challenges in this industry. Feasible interdisciplinary research projects are proposed to harness the power of machine learning tools to design innovative, effective, and inexpensive skin care products.

Language models are now deployed in a wide variety of user-facing applications, often for specific purposes like answering questions about documentation or acting as coding assistants. As these models are intended for particular purposes, they should not be able to answer irrelevant queries like requests for poetry or questions about physics, or even worse, queries that can only be answered by humans like sensitive company policies. Instead we would like them to only answer queries corresponding to desired behavior and refuse all other requests, which we refer to as scoping. We find that, despite the use of system prompts, two representative language models can be poorly scoped and respond to queries they should not be addressing. We then conduct a comprehensive empirical evaluation of methods which could be used for scoping the behavior of language models. Among many other results, we show that a recently-proposed method for general alignment, Circuit Breakers (CB), can be adapted to scope language models to very specific tasks like sentiment analysis or summarization or even tasks with finer-grained scoping (e.g. When compared to standard methods like fine-tuning or preference learning, CB is more robust both for out of distribution tasks, and to adversarial prompting techniques. We also show that layering SFT and CB together often results in the best of both worlds: improved performance only on relevant queries, while rejecting irrelevant ones. In the past few years Large Language Models have exploded into the popular conscience. One major recent addition is the "alignment" process through Reinforcement Learning with Human Feedback (RLHF) (Christiano et al., 2017; Ouyang et al., 2022), which has made the current generation of language models much less likely to emit toxic content than previous generations (Wolf et al., 2017), and thus much more acceptable for general use. As a result, many businesses and individuals feel more comfortable using these technologies than they would be in the past. As a result, we have generally capable language models which refuse to answer toxic or dangerous queries, but it is still difficult to deploy these language models. Even though they may not emit toxic content as often, they still will happily answer any question, irrelevant or not. This becomes a problem when we wish to deploy language models as products in specific contexts: e.g. While language models have general language capability, there is still a need to scope them for specific uses. David Yunis is a PhD student at the Toyota Technological Institute at Chicago. Work was performed during an internship at IBM. Arrows indicate the direction of best performance.

Artificial Intelligence (AI) techniques, particularly machine learning techniques, are rapidly transforming tactical operations by augmenting human decision-making capabilities. This paper explores AI-driven Human-Autonomy Teaming (HAT) as a transformative approach, focusing on how it empowers human decision-making in complex environments. While trust and explainability continue to pose significant challenges, our exploration focuses on the potential of AI-driven HAT to transform tactical operations. By improving situational awareness and supporting more informed decision-making, AI-driven HAT can enhance the effectiveness and safety of such operations. To this end, we propose a comprehensive framework that addresses the key components of AI-driven HAT, including trust and transparency, optimal function allocation between humans and AI, situational awareness, and ethical considerations. The proposed framework can serve as a foundation for future research and development in the field. By identifying and discussing critical research challenges and knowledge gaps in this framework, our work aims to guide the advancement of AI-driven HAT for optimizing tactical operations. We emphasize the importance of developing scalable and ethical AI-driven HAT systems that ensure seamless human-machine collaboration, prioritize ethical considerations, enhance model transparency through Explainable AI (XAI) techniques, and effectively manage the cognitive load of human operators.

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles and guidelines to build systems that make reliable and trustworthy decisions. From a practical perspective, conventional ML systems process historical data to extract the features that are consequently used to train ML models that perform the desired task. However, in practice, a fundamental challenge arises when the system needs to be operationalized and deployed to evolve and operate in real-life environments continuously. To address this challenge, Machine Learning Operations (MLOps) have emerged as a potential recipe for standardizing ML solutions in deployment. Although MLOps demonstrated great success in streamlining ML processes, thoroughly defining the specifications of robust MLOps approaches remains of great interest to researchers and practitioners. In this paper, we provide a comprehensive overview of the trustworthiness property of MLOps systems. Specifically, we highlight technical practices to achieve robust MLOps systems. In addition, we survey the existing research approaches that address the robustness aspects of ML systems in production. We also review the tools and software available to build MLOps systems and summarize their support to handle the robustness aspects. Finally, we present the open challenges and propose possible future directions and opportunities within this emerging field. The aim of this paper is to provide researchers and practitioners working on practical AI applications with a comprehensive view to adopt robust ML solutions in production environments.

In recent years, knowledge graphs have gained interest and witnessed widespread applications in various domains, such as information retrieval, question-answering, recommendation systems, amongst others. Large-scale knowledge graphs to this end have demonstrated their utility in effectively representing structured knowledge. To further facilitate the application of machine learning techniques, knowledge graph embedding (KGE) models have been developed. Such models can transform entities and relationships within knowledge graphs into vectors. However, these embedding models often face challenges related to noise, missing information, distribution shift, adversarial attacks, etc. This can lead to sub-optimal embeddings and incorrect inferences, thereby negatively impacting downstream applications. While the existing literature has focused so far on adversarial attacks on KGE models, the challenges related to the other critical aspects remain unexplored. In this paper, we, first of all, give a unified definition of resilience, encompassing several factors such as generalisation, performance consistency, distribution adaption, and robustness. After formalizing these concepts for machine learning in general, we define them in the context of knowledge graphs. To find the gap in the existing works on resilience in the context of knowledge graphs, we perform a systematic survey, taking into account all these aspects mentioned previously. Our survey results show that most of the existing works focus on a specific aspect of resilience, namely robustness. After categorizing such works based on their respective aspects of resilience, we discuss the challenges and future research directions.

Search engines enable the retrieval of unknown information with texts. However, traditional methods fall short when it comes to understanding unfamiliar visual content, such as identifying an object that the model has never seen before. This challenge is particularly pronounced for large vision-language models (VLMs): if the model has not been exposed to the object depicted in an image, it struggles to generate reliable answers to the user's question regarding that image. Moreover, as new objects and events continuously emerge, frequently updating VLMs is impractical due to heavy computational burdens. To address this limitation, we propose Vision Search Assistant, a novel framework that facilitates collaboration between VLMs and web agents. This approach leverages VLMs' visual understanding capabilities and web agents' real-time information access to perform open-world Retrieval-Augmented Generation via the web. By integrating visual and textual representations through this collaboration, the model can provide informed responses even when the image is novel to the system. Extensive experiments conducted on both open-set and closed-set QA benchmarks demonstrate that the Vision Search Assistant significantly outperforms the other models and can be widely applied to existing VLMs.

Large language models (LLMs) are being increasingly explored for graph tasks. Despite their remarkable success in text-based tasks, LLMs' capabilities in understanding explicit graph structures remain limited, particularly with large graphs. In this work, we introduce Hierarchical Language Model for Graph (HLM-G), which employs a two-block architecture to capture node-centric local information and interaction-centric global structure, effectively enhancing graph structure understanding abilities. The proposed scheme allows LLMs to address various graph queries with high efficacy, efficiency, and robustness, while reducing computational costs on large-scale graph tasks. Furthermore, we demonstrate the interpretability of our model using intrinsic attention weights and established explainers. Comprehensive evaluations across diverse graph reasoning and real-world tasks of node, link, and graph-levels highlight the superiority of our method, marking a significant advancement in the application of LLMs to graph understanding.

The use of graph-based models had already been a key element in applications such as route planning (e.g., Dijkstra's algorithm) [3], community detection (e.g., clique percolation or Louvain algorithms) [4] or the analysis of complex networks such as biological and social networks [5, 6]. The representation of manifolds by means of graphs in the field of semi-supervised learning is another example of graph-powered applications [7]. Overall, the GSP framework [8] has enabled the use and development of novel techniques on data residing in graphs, thus emerging as an alternative to classical machine learning techniques that do not make explicit use of data structure. In this way, the graph topology, which represents the relationships between the graph's nodes, is fed to graph-based models that explicitly model the structure of the data [9]. A wide variety of concepts have been applied to signals defined over graphs, such as signal shift, translation, convolution, or filtering [10]. An important concept of the GSP is the notion of signal smoothness, also expressed via the total variation (TV) or the Dirichlet energy, which are quadratic forms and can be used to evaluate how a signal fits a given graph structure or vice-versa [11]. This idea is linked with the Graph Discrete Fourier Transform (GDFT) that makes use of the graph topology to obtain the graph Fourier basis and allow the computation of the transform coefficients of a graph signal and also led to the development of graph filters [12]. In the field of machine learning, graphs have been used as regularizers in optimization problems, e.g., the regularization of neural networks for semi-supervised learning tasks [13].

There has been a surge of interest in leveraging speech as a marker of health for a wide spectrum of conditions. The underlying premise is that any neurological, mental, or physical deficits that impact speech production can be objectively assessed via automated analysis of speech. Recent advances in speech-based Artificial Intelligence (AI) models for diagnosing and tracking mental health, cognitive, and motor disorders often use supervised learning, similar to mainstream speech technologies like recognition and verification. However, clinical speech AI has distinct challenges, including the need for specific elicitation tasks, small available datasets, diverse speech representations, and uncertain diagnostic labels. As a result, application of the standard supervised learning paradigm may lead to models that perform well in controlled settings but fail to generalize in real-world clinical deployments. With translation into real-world clinical scenarios in mind, this tutorial paper provides an overview of the key components required for robust development of clinical speech AI. Specifically, this paper will cover the design of speech elicitation tasks and protocols most appropriate for different clinical conditions, collection of data and verification of hardware, development and validation of speech representations designed to measure clinical constructs of interest, development of reliable and robust clinical prediction models, and ethical and participant considerations for clinical speech AI. The goal is to provide comprehensive guidance on building models whose inputs and outputs link to the more interpretable and clinically meaningful aspects of speech, that can be interrogated and clinically validated on clinical datasets, and that adhere to ethical, privacy, and security considerations by design.