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Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schr\"odinger equation. However, despite their success and favorable scaling, these methods are still computationally too costly for wide adoption. A significant obstacle is the requirement to optimize the wavefunction from scratch for each new system, thus requiring long optimization. In this work, we propose a novel neural network ansatz, which effectively maps uncorrelated, computationally cheap Hartree-Fock orbitals, to correlated, high-accuracy neural network orbitals. This ansatz is inherently capable of learning a single wavefunction across multiple compounds and geometries, as we demonstrate by successfully transferring a wavefunction model pre-trained on smaller fragments to larger compounds. Furthermore, we provide ample experimental evidence to support the idea that extensive pre-training of a such a generalized wavefunction model across different compounds and geometries could lead to a foundation wavefunction model. Such a model could yield high-accuracy ab-initio energies using only minimal computational effort for fine-tuning and evaluation of observables.

Currently, inter-organizational process collaboration (IOPC) has been widely used in the design and development of distributed systems that support business process execution. Blockchain-based IOPC can establish trusted data sharing among participants, attracting more and more attention. The core of such study is to translate the graphical model (e.g., BPMN) into program code called smart contract that can be executed in the blockchain environment. In this context, a proper smart contract plays a vital role in the correct implementation of block-chain-based IOPC. In fact, the quality of graphical model affects the smart con-tract generation. Problematic models (e.g., deadlock) will result in incorrect contracts (causing unexpected behaviours). To avoid this undesired implementation, this paper explores to generate smart contracts by using the verified formal model as input instead of graphical model. Specifically, we introduce a prototype framework that supports the automatic generation of smart contracts, providing an end-to-end solution from modeling, verification, translation to implementation. One of the cores of this framework is to provide a CSP#-based formalization for the BPMN collaboration model from the perspective of message interaction. This formalization provides precise execution semantics and model verification for graphical models, and a verified formal model for smart contract generation. Another novelty is that it introduces a syntax tree-based translation algorithm to directly map the formal model into a smart contract. The required formalism, verification and translation techniques are transparent to users without imposing additional burdens. Finally, a set of experiments shows the effectiveness of the framework.

Recent work has proposed artificial intelligence (AI) models that can learn to decide whether to make a prediction for an instance of a task or to delegate it to a human by considering both parties' capabilities. In simulations with synthetically generated or context-independent human predictions, delegation can help improve the performance of human-AI teams -- compared to humans or the AI model completing the task alone. However, so far, it remains unclear how humans perform and how they perceive the task when they are aware that an AI model delegated task instances to them. In an experimental study with 196 participants, we show that task performance and task satisfaction improve through AI delegation, regardless of whether humans are aware of the delegation. Additionally, we identify humans' increased levels of self-efficacy as the underlying mechanism for these improvements in performance and satisfaction. Our findings provide initial evidence that allowing AI models to take over more management responsibilities can be an effective form of human-AI collaboration in workplaces.

Context: Requirements engineering (RE) is an important part of Software Engineering (SE), consisting of various human-centric activities that require the frequent collaboration of a variety of roles. Prior research has shown that personality is one such human aspect that has a huge impact on the success of a software project. However, a limited number of empirical studies exist focusing on the impact of personality on RE activities. Objective: The objective of this study is to explore and identify the impact of personality on RE activities, provide a better understanding of these impacts, and provide guidance on how to better handle these impacts in RE. Method: We used a mixed-methods approach, including a personality test-based survey (50 participants) and an in-depth interview study (15 participants) with software practitioners from around the world involved in RE activities. Results: Through personality test analysis, we found a majority of the practitioners have a high score on agreeableness and conscientiousness traits and an average score on extraversion and neuroticism traits. Through analysis of the interviews, we found a range of impacts related to the personality traits of software practitioners, their team members, and external stakeholders. These impacts can be positive or negative, depending on the RE activities, the overall software development process, and the people involved in these activities. Moreover, we found a set of strategies that can be applied to mitigate the negative impact of personality on RE activities. Conclusion: Our identified impacts of personality on RE activities and mitigation strategies serve to provide guidance to software practitioners on handling such possible personality impacts on RE activities and for researchers to investigate these impacts in greater depth in future.

Projection-based reduced order models (PROMs) have shown promise in representing the behavior of multiscale systems using a small set of generalized (or latent) variables. Despite their success, PROMs can be susceptible to inaccuracies, even instabilities, due to the improper accounting of the interaction between the resolved and unresolved scales of the multiscale system (known as the closure problem). In the current work, we interpret closure as a multifidelity problem and use a multifidelity deep operator network (DeepONet) framework to address it. In addition, to enhance the stability and/or accuracy of the multifidelity-based closure, we employ the recently developed "in-the-loop" training approach from the literature on coupling physics and machine learning models. The resulting approach is tested on shock advection for the one-dimensional viscous Burgers equation and vortex merging for the two-dimensional Navier-Stokes equations. The numerical experiments show significant improvement of the predictive ability of the closure-corrected PROM over the un-corrected one both in the interpolative and the extrapolative regimes.

Hyperscalars run services across a large fleet of servers, serving billions of users worldwide. These services, however, behave differently than commonly available benchmark suites, resulting in server architectures that are not optimized for cloud workloads. With datacenters becoming a primary server processor market, optimizing server processors for cloud workloads by better understanding their behavior has become crucial. To address this, in this paper, we present MemProf, a memory profiler that profiles the three major reasons for stalls in cloud workloads: code-fetch, memory bandwidth, and memory latency. We use MemProf to understand the behavior of cloud workloads and propose and evaluate micro-architectural and memory system design improvements that help cloud workloads' performance. MemProf's code analysis shows that cloud workloads execute the same code across CPU cores. Using this, we propose shared micro-architectural structures--a shared L2 I-TLB and a shared L2 cache. Next, to help with memory bandwidth stalls, using workloads' memory bandwidth distribution, we find that only a few pages contribute to most of the system bandwidth. We use this finding to evaluate a new high-bandwidth, small-capacity memory tier and show that it performs 1.46$\times$ better than the current baseline configuration. Finally, we look into ways to improve memory latency for cloud workloads. Profiling using MemProf reveals that L2 hardware prefetchers, a common solution to reduce memory latency, have very low coverage and consume a significant amount of memory bandwidth. To help improve hardware prefetcher performance, we built a memory tracing tool to collect and validate production memory access traces.

Visualization researchers and visualization professionals seek appropriate abstractions of visualization requirements that permit considering visualization solutions independently from specific problems. Abstractions can help us design, analyze, organize, and evaluate the things we create. The literature has many task structures (taxonomies, typologies, etc.), design spaces, and related ``frameworks'' that provide abstractions of the problems a visualization is meant to address. In this viewpoint, we introduce a different one, a problem space that complements existing frameworks by focusing on the needs that a visualization is meant to solve. We believe it provides a valuable conceptual tool for designing and discussing visualizations.

The Internet of Things (IoT) system generates massive high-speed temporally correlated streaming data and is often connected with online inference tasks under computational or energy constraints. Online analysis of these streaming time series data often faces a trade-off between statistical efficiency and computational cost. One important approach to balance this trade-off is sampling, where only a small portion of the sample is selected for the model fitting and update. Motivated by the demands of dynamic relationship analysis of IoT system, we study the data-dependent sample selection and online inference problem for a multi-dimensional streaming time series, aiming to provide low-cost real-time analysis of high-speed power grid electricity consumption data. Inspired by D-optimality criterion in design of experiments, we propose a class of online data reduction methods that achieve an optimal sampling criterion and improve the computational efficiency of the online analysis. We show that the optimal solution amounts to a strategy that is a mixture of Bernoulli sampling and leverage score sampling. The leverage score sampling involves auxiliary estimations that have a computational advantage over recursive least squares updates. Theoretical properties of the auxiliary estimations involved are also discussed. When applied to European power grid consumption data, the proposed leverage score based sampling methods outperform the benchmark sampling method in online estimation and prediction. The general applicability of the sampling-assisted online estimation method is assessed via simulation studies.

Vast amount of data generated from networks of sensors, wearables, and the Internet of Things (IoT) devices underscores the need for advanced modeling techniques that leverage the spatio-temporal structure of decentralized data due to the need for edge computation and licensing (data access) issues. While federated learning (FL) has emerged as a framework for model training without requiring direct data sharing and exchange, effectively modeling the complex spatio-temporal dependencies to improve forecasting capabilities still remains an open problem. On the other hand, state-of-the-art spatio-temporal forecasting models assume unfettered access to the data, neglecting constraints on data sharing. To bridge this gap, we propose a federated spatio-temporal model -- Cross-Node Federated Graph Neural Network (CNFGNN) -- which explicitly encodes the underlying graph structure using graph neural network (GNN)-based architecture under the constraint of cross-node federated learning, which requires that data in a network of nodes is generated locally on each node and remains decentralized. CNFGNN operates by disentangling the temporal dynamics modeling on devices and spatial dynamics on the server, utilizing alternating optimization to reduce the communication cost, facilitating computations on the edge devices. Experiments on the traffic flow forecasting task show that CNFGNN achieves the best forecasting performance in both transductive and inductive learning settings with no extra computation cost on edge devices, while incurring modest communication cost.

In recent years, Graph Neural Networks (GNNs), which can naturally integrate node information and topological structure, have been demonstrated to be powerful in learning on graph data. These advantages of GNNs provide great potential to advance social recommendation since data in social recommender systems can be represented as user-user social graph and user-item graph; and learning latent factors of users and items is the key. However, building social recommender systems based on GNNs faces challenges. For example, the user-item graph encodes both interactions and their associated opinions; social relations have heterogeneous strengths; users involve in two graphs (e.g., the user-user social graph and the user-item graph). To address the three aforementioned challenges simultaneously, in this paper, we present a novel graph neural network framework (GraphRec) for social recommendations. In particular, we provide a principled approach to jointly capture interactions and opinions in the user-item graph and propose the framework GraphRec, which coherently models two graphs and heterogeneous strengths. Extensive experiments on two real-world datasets demonstrate the effectiveness of the proposed framework GraphRec.