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Rapid discovery of new reactions and molecules in recent years has been facilitated by the advancements in high throughput screening, accessibility to a much more complex chemical design space, and the development of accurate molecular modeling frameworks. A holistic study of the growing chemistry literature is, therefore, required that focuses on understanding the recent trends and extrapolating them into possible future trajectories. To this end, several network theory-based studies have been reported that use a directed graph representation of chemical reactions. Here, we perform a study based on representing chemical reactions as hypergraphs where the hyperedges represent chemical reactions and nodes represent the participating molecules. We use a standard reactions dataset to construct a hypernetwork and report its statistics such as degree distributions, average path length, assortativity or degree correlations, PageRank centrality, and graph-based clusters (or communities). We also compute each statistic for an equivalent directed graph representation of reactions to draw parallels and highlight differences between the two. To demonstrate the AI applicability of hypergraph reaction representation, we generate dense hypergraph embeddings and use them in the reaction classification problem. We conclude that the hypernetwork representation is flexible, preserves reaction context, and uncovers hidden insights that are otherwise not apparent in a traditional directed graph representation of chemical reactions.

Driver process models play a central role in the testing, verification, and development of automated and autonomous vehicle technologies. Prior models developed from control theory and physics-based rules are limited in automated vehicle applications due to their restricted behavioral repertoire. Data-driven machine learning models are more capable than rule-based models but are limited by the need for large training datasets and their lack of interpretability, i.e., an understandable link between input data and output behaviors. We propose a novel car following modeling approach using active inference, which has comparable behavioral flexibility to data-driven models while maintaining interpretability. We assessed the proposed model, the Active Inference Driving Agent (AIDA), through a benchmark analysis against the rule-based Intelligent Driver Model, and two neural network Behavior Cloning models. The models were trained and tested on a real-world driving dataset using a consistent process. The testing results showed that the AIDA predicted driving controls significantly better than the rule-based Intelligent Driver Model and had similar accuracy to the data-driven neural network models in three out of four evaluations. Subsequent interpretability analyses illustrated that the AIDA's learned distributions were consistent with driver behavior theory and that visualizations of the distributions could be used to directly comprehend the model's decision making process and correct model errors attributable to limited training data. The results indicate that the AIDA is a promising alternative to black-box data-driven models and suggest a need for further research focused on modeling driving style and model training with more diverse datasets.

The number of papers submitted to academic conferences is steadily rising in many scientific disciplines. To handle this growth, systems for automatic paper-reviewer assignments are increasingly used during the reviewing process. These systems use statistical topic models to characterize the content of submissions and automate the assignment to reviewers. In this paper, we show that this automation can be manipulated using adversarial learning. We propose an attack that adapts a given paper so that it misleads the assignment and selects its own reviewers. Our attack is based on a novel optimization strategy that alternates between the feature space and problem space to realize unobtrusive changes to the paper. To evaluate the feasibility of our attack, we simulate the paper-reviewer assignment of an actual security conference (IEEE S&P) with 165 reviewers on the program committee. Our results show that we can successfully select and remove reviewers without access to the assignment system. Moreover, we demonstrate that the manipulated papers remain plausible and are often indistinguishable from benign submissions.

Implicit neural representations (INR) have gained increasing attention in representing 3D scenes and images, and have been recently applied to encode videos (e.g., NeRV, E-NeRV). While achieving promising results, existing INR-based methods are limited to encoding a handful of short videos (e.g., seven 5-second videos in the UVG dataset) with redundant visual content, leading to a model design that fits individual video frames independently and is not efficiently scalable to a large number of diverse videos. This paper focuses on developing neural representations for a more practical setup -- encoding long and/or a large number of videos with diverse visual content. We first show that instead of dividing videos into small subsets and encoding them with separate models, encoding long and diverse videos jointly with a unified model achieves better compression results. Based on this observation, we propose D-NeRV, a novel neural representation framework designed to encode diverse videos by (i) decoupling clip-specific visual content from motion information, (ii) introducing temporal reasoning into the implicit neural network, and (iii) employing the task-oriented flow as intermediate output to reduce spatial redundancies. Our new model largely surpasses NeRV and traditional video compression techniques on UCF101 and UVG datasets on the video compression task. Moreover, when used as an efficient data-loader, D-NeRV achieves 3%-10% higher accuracy than NeRV on action recognition tasks on the UCF101 dataset under the same compression ratios.

Relational verification encompasses information flow security, regression verification, translation validation for compilers, and more. Effective alignment of the programs and computations to be related facilitates use of simpler relational invariants and relational procedure specs, which in turn enables automation and modular reasoning. Alignment has been explored in terms of trace pairs, deductive rules of relational Hoare logics (RHL), and several forms of product automata. This article shows how a simple extension of Kleene Algebra with Tests (KAT), called BiKAT, subsumes prior formulations, including alignment witnesses for forall-exists properties, which brings to light new RHL-style rules for such properties. Alignments can be discovered algorithmically or devised manually but, in either case, their adequacy with respect to the original programs must be proved; an explicit algebra enables constructive proof by equational reasoning. Furthermore our approach inherits algorithmic benefits from existing KAT-based techniques and tools, which are applicable to a range of semantic models.

Data science workflows are human-centered processes involving on-demand programming and analysis. While programmable and interactive interfaces such as widgets embedded within computational notebooks are suitable for these workflows, they lack robust state management capabilities and do not support user-defined customization of the interactive components. The absence of such capabilities hinders workflow reusability and transparency while limiting the scope of exploration of the end-users. In response, we developed MAGNETON, a framework for authoring interactive widgets within computational notebooks that enables transparent, reusable, and customizable data science workflows. The framework enhances existing widgets to support fine-grained interaction history management, reusable states, and user-defined customizations. We conducted three case studies in a real-world knowledge graph construction and serving platform to evaluate the effectiveness of these widgets. Based on the observations, we discuss future implications of employing MAGNETON widgets for general-purpose data science workflows.

The next generation of computer engineers and scientists must be proficient in not just the technical knowledge required to analyze, optimize, and create emerging microelectronics systems, but also with the skills required to make ethical decisions during design. Teaching computer ethics in computing curricula is therefore becoming an important requirement with significant ramifications for our increasingly connected and computing-reliant society. In this paper, we reflect on the many challenges and questions with effectively integrating ethics into modern computing curricula. We describe a case study of integrating ethics modules into the computer engineering curricula at Colorado State University.

Educational technology innovations that have been developed based on large language models (LLMs) have shown the potential to automate the laborious process of generating and analysing textual content. While various innovations have been developed to automate a range of educational tasks (e.g., question generation, feedback provision, and essay grading), there are concerns regarding the practicality and ethicality of these innovations. Such concerns may hinder future research and the adoption of LLMs-based innovations in authentic educational contexts. To address this, we conducted a systematic literature review of 118 peer-reviewed papers published since 2017 to pinpoint the current state of research on using LLMs to automate and support educational tasks. The practical and ethical challenges of LLMs-based innovations were also identified by assessing their technological readiness, model performance, replicability, system transparency, privacy, equality, and beneficence. The findings were summarised into three recommendations for future studies, including updating existing innovations with state-of-the-art models (e.g., GPT-3), embracing the initiative of open-sourcing models/systems, and adopting a human-centred approach throughout the developmental process. These recommendations could support future research to develop practical and ethical innovations for supporting diverse educational tasks and benefiting students, teachers, and institutions.

The time and effort involved in hand-designing deep neural networks is immense. This has prompted the development of Neural Architecture Search (NAS) techniques to automate this design. However, NAS algorithms tend to be slow and expensive; they need to train vast numbers of candidate networks to inform the search process. This could be alleviated if we could partially predict a network's trained accuracy from its initial state. In this work, we examine the overlap of activations between datapoints in untrained networks and motivate how this can give a measure which is usefully indicative of a network's trained performance. We incorporate this measure into a simple algorithm that allows us to search for powerful networks without any training in a matter of seconds on a single GPU, and verify its effectiveness on NAS-Bench-101, NAS-Bench-201, NATS-Bench, and Network Design Spaces. Our approach can be readily combined with more expensive search methods; we examine a simple adaptation of regularised evolutionary search. Code for reproducing our experiments is available at //github.com/BayesWatch/nas-without-training.

It has been a long time that computer architecture and systems are optimized to enable efficient execution of machine learning (ML) algorithms or models. Now, it is time to reconsider the relationship between ML and systems, and let ML transform the way that computer architecture and systems are designed. This embraces a twofold meaning: the improvement of designers' productivity, and the completion of the virtuous cycle. In this paper, we present a comprehensive review of work that applies ML for system design, which can be grouped into two major categories, ML-based modelling that involves predictions of performance metrics or some other criteria of interest, and ML-based design methodology that directly leverages ML as the design tool. For ML-based modelling, we discuss existing studies based on their target level of system, ranging from the circuit level to the architecture/system level. For ML-based design methodology, we follow a bottom-up path to review current work, with a scope of (micro-)architecture design (memory, branch prediction, NoC), coordination between architecture/system and workload (resource allocation and management, data center management, and security), compiler, and design automation. We further provide a future vision of opportunities and potential directions, and envision that applying ML for computer architecture and systems would thrive in the community.