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Understanding the interactions of atoms such as forces in 3D atomistic systems is fundamental to many applications like molecular dynamics and catalyst design. However, simulating these interactions requires compute-intensive ab initio calculations and thus results in limited data for training neural networks. In this paper, we propose to use denoising non-equilibrium structures (DeNS) as an auxiliary task to better leverage training data and improve performance. For training with DeNS, we first corrupt a 3D structure by adding noise to its 3D coordinates and then predict the noise. Different from previous works on denoising, which are limited to equilibrium structures, the proposed method generalizes denoising to a much larger set of non-equilibrium structures. The main difference is that a non-equilibrium structure does not correspond to local energy minima and has non-zero forces, and therefore it can have many possible atomic positions compared to an equilibrium structure. This makes denoising non-equilibrium structures an ill-posed problem since the target of denoising is not uniquely defined. Our key insight is to additionally encode the forces of the original non-equilibrium structure to specify which non-equilibrium structure we are denoising. Concretely, given a corrupted non-equilibrium structure and the forces of the original one, we predict the non-equilibrium structure satisfying the input forces instead of any arbitrary structures. Since DeNS requires encoding forces, DeNS favors equivariant networks, which can easily incorporate forces and other higher-order tensors in node embeddings. We study the effectiveness of training equivariant networks with DeNS on OC20, OC22 and MD17 datasets and demonstrate that DeNS can achieve new state-of-the-art results on OC20 and OC22 and significantly improve training efficiency on MD17.

Dairy farming consumes a significant amount of energy, making it an energy-intensive sector within agriculture. Integrating renewable energy generation into dairy farming could help address this challenge. Effective battery management is important for integrating renewable energy generation. Managing battery charging and discharging poses significant challenges because of fluctuations in electrical consumption, the intermittent nature of renewable energy generation, and fluctuations in energy prices. Artificial Intelligence (AI) has the potential to significantly improve the use of renewable energy in dairy farming, however, there is limited research conducted in this particular domain. This research considers Ireland as a case study as it works towards attaining its 2030 energy strategy centered on the utilization of renewable sources. This study proposes a Q-learning-based algorithm for scheduling battery charging and discharging in a dairy farm setting. This research also explores the effect of the proposed algorithm by adding wind generation data and considering additional case studies. The proposed algorithm reduces the cost of imported electricity from the grid by 13.41\%, peak demand by 2\%, and 24.49\% when utilizing wind generation. These results underline how reinforcement learning is highly effective in managing batteries in the dairy farming sector.

Object counting typically uses 2D point annotations. The complexity of object shapes and the subjectivity of annotators may lead to annotation inconsistency, potentially confusing counting model training. Some sophisticated noise-resistance counting methods have been proposed to alleviate this issue. Differently, we aim to directly refine the initial point annotations before training counting models. For that, we propose the Shifted Autoencoders (SAE), which enhances annotation consistency. Specifically, SAE applies random shifts to initial point annotations and employs a UNet to restore them to their original positions. Similar to MAE reconstruction, the trained SAE captures general position knowledge and ignores specific manual offset noise. This allows to restore the initial point annotations to more general and thus consistent positions. Extensive experiments show that using such refined consistent annotations to train some advanced (including noise-resistance) object counting models steadily/significantly boosts their performances. Remarkably, the proposed SAE helps to set new records on nine datasets. We will make codes and refined point annotations available.

Initially considered as low-power units with limited autonomous processing, Edge IoT devices have seen a paradigm shift with the introduction of FPGAs and AI accelerators. This advancement has vastly amplified their computational capabilities, emphasizing the practicality of edge AI. Such progress introduces new challenges of optimizing AI tasks for the limitations of energy and network resources typical in Edge computing environments. Our study explores methods that enable distributed data processing through AI-enabled edge devices, enhancing collaborative learning capabilities. A key focus of our research is the challenge of determining confidence levels in learning outcomes, considering the spatial and temporal variability of data sets encountered by independent agents. To address this issue, we investigate the application of Bayesian neural networks, proposing a novel approach to manage uncertainty in distributed learning environments.

The total energy cost of computing activities is steadily increasing and projections indicate that it will be one of the dominant global energy consumers in the coming decades. However, perhaps due to its relative youth, the video game sector has not yet developed the same level of environmental awareness as other computing technologies despite the estimated three billion regular video game players in the world. This work evaluates the energy consumption of the most widely used industry-scale video game engines: Unity and Unreal Engine. Specifically, our work uses three scenarios representing relevant aspects of video games (Physics, Statics Meshes, and Dynamic Meshes) to compare the energy consumption of the engines. The aim is to determine the influence of using each of the two engines on energy consumption. Our research has confirmed significant differences in the energy consumption of video game engines: 351% in Physics in favor of Unity, 17% in Statics Meshes in favor of Unity, and 26% in Dynamic Meshes in favor of Unreal Engine. These results represent an opportunity for worldwide potential savings of at least 51 TWh per year, equivalent to the annual consumption of nearly 13 million European households, that might encourage a new branch of research on energy-efficient video game engines.

Background: Missing data is a common challenge in mass spectrometry-based metabolomics, which can lead to biased and incomplete analyses. The integration of whole-genome sequencing (WGS) data with metabolomics data has emerged as a promising approach to enhance the accuracy of data imputation in metabolomics studies. Method: In this study, we propose a novel method that leverages the information from WGS data and reference metabolites to impute unknown metabolites. Our approach utilizes a multi-view variational autoencoder to jointly model the burden score, polygenetic risk score (PGS), and linkage disequilibrium (LD) pruned single nucleotide polymorphisms (SNPs) for feature extraction and missing metabolomics data imputation. By learning the latent representations of both omics data, our method can effectively impute missing metabolomics values based on genomic information. Results: We evaluate the performance of our method on empirical metabolomics datasets with missing values and demonstrate its superiority compared to conventional imputation techniques. Using 35 template metabolites derived burden scores, PGS and LD-pruned SNPs, the proposed methods achieved R^2-scores > 0.01 for 71.55% of metabolites. Conclusion: The integration of WGS data in metabolomics imputation not only improves data completeness but also enhances downstream analyses, paving the way for more comprehensive and accurate investigations of metabolic pathways and disease associations. Our findings offer valuable insights into the potential benefits of utilizing WGS data for metabolomics data imputation and underscore the importance of leveraging multi-modal data integration in precision medicine research.

In practical scenarios involving the measurement of surface electromyography (sEMG) in muscles, particularly those areas near the heart, one of the primary sources of contamination is the presence of electrocardiogram (ECG) signals. To assess the quality of real-world sEMG data more effectively, this study proposes QASE-net, a new non-intrusive model that predicts the SNR of sEMG signals. QASE-net combines CNN-BLSTM with attention mechanisms and follows an end-to-end training strategy. Our experimental framework utilizes real-world sEMG and ECG data from two open-access databases, the Non-Invasive Adaptive Prosthetics Database and the MIT-BIH Normal Sinus Rhythm Database, respectively. The experimental results demonstrate the superiority of QASE-net over the previous assessment model, exhibiting significantly reduced prediction errors and notably higher linear correlations with the ground truth. These findings show the potential of QASE-net to substantially enhance the reliability and precision of sEMG quality assessment in practical applications.

We propose an efficient solver for the privacy funnel (PF) method, leveraging its difference-of-convex (DC) structure. The proposed DC separation results in a closed-form update equation, which allows straightforward application to both known and unknown distribution settings. For known distribution case, we prove the convergence (local stationary points) of the proposed non-greedy solver, and empirically show that it outperforms the state-of-the-art approaches in characterizing the privacy-utility trade-off. The insights of our DC approach apply to unknown distribution settings where labeled empirical samples are available instead. Leveraging the insights, our alternating minimization solver satisfies the fundamental Markov relation of PF in contrast to previous variational inference-based solvers. Empirically, we evaluate the proposed solver with MNIST and Fashion-MNIST datasets. Our results show that under a comparable reconstruction quality, an adversary suffers from higher prediction error from clustering our compressed codes than that with the compared methods. Most importantly, our solver is independent to private information in inference phase contrary to the baselines.

The problem of Multiple Object Tracking (MOT) consists in following the trajectory of different objects in a sequence, usually a video. In recent years, with the rise of Deep Learning, the algorithms that provide a solution to this problem have benefited from the representational power of deep models. This paper provides a comprehensive survey on works that employ Deep Learning models to solve the task of MOT on single-camera videos. Four main steps in MOT algorithms are identified, and an in-depth review of how Deep Learning was employed in each one of these stages is presented. A complete experimental comparison of the presented works on the three MOTChallenge datasets is also provided, identifying a number of similarities among the top-performing methods and presenting some possible future research directions.

Multi-relation Question Answering is a challenging task, due to the requirement of elaborated analysis on questions and reasoning over multiple fact triples in knowledge base. In this paper, we present a novel model called Interpretable Reasoning Network that employs an interpretable, hop-by-hop reasoning process for question answering. The model dynamically decides which part of an input question should be analyzed at each hop; predicts a relation that corresponds to the current parsed results; utilizes the predicted relation to update the question representation and the state of the reasoning process; and then drives the next-hop reasoning. Experiments show that our model yields state-of-the-art results on two datasets. More interestingly, the model can offer traceable and observable intermediate predictions for reasoning analysis and failure diagnosis, thereby allowing manual manipulation in predicting the final answer.