At the Boulder County Recycling Center in Colorado, two team members spend all day pulling items from a conveyor belt covered in junk collected from the area's bins. One plucks out juice cartons and plastic bottles that can be reprocessed, while the other searches for contaminants in the stream of paper products headed to a fiber mill. They are Sorty McSortface and Sir Sorts-a-Lot, AI-powered robots that each resemble a supercharged mechanical arm from an arcade claw machine. Developed by the tech start-up Amp Robotics, McSortface and Sorts-a-Lot's appendages dart down with the speed of long-beaked cranes picking fish out of the water, suctioning up items they've been trained to recognize. Yes, even recycling has gotten tangled up in the AI revolution. Amp Robotics has its tech in nearly 80 facilities across the U.S., according to a company spokesperson, and in recent years, AI-powered sorting from companies such as Bulk Handling Systems and MachineX has popped up in other recycling plants.

Revealing and analyzing the various properties of materials is an essential and critical issue in the development of materials, including batteries, semiconductors, catalysts, and pharmaceuticals. Traditionally, these properties have been determined through theoretical calculations and simulations. However, it is not practical to perform such calculations on every single candidate material. Recently, a combination method of the theoretical calculation and machine learning has emerged, that involves training machine learning models on a subset of theoretical calculation results to construct a surrogate model that can be applied to the remaining materials. On the other hand, a technique called pre-training is used to improve the accuracy of machine learning models. Pre-training involves training the model on pretext task, which is different from the target task, before training the model on the target task. This process aims to extract the input data features, stabilizing the learning process and improving its accuracy. However, in the case of molecular property prediction, there is a strong imbalance in the distribution of input data and features, which may lead to biased learning towards frequently occurring data during pre-training. In this study, we propose an effective pre-training method that addresses the imbalance in input data. We aim to improve the final accuracy by modifying the loss function of the existing representative pre-training method, node masking, to compensate the imbalance. We have investigated and assessed the impact of our proposed imbalance compensation on pre-training and the final prediction accuracy through experiments and evaluations using benchmark of molecular property prediction models.

Quantification is a supervised machine learning task, focused on estimating the class prevalence of a dataset rather than labeling its individual observations. We introduce Continuous Sweep, a new parametric binary quantifier inspired by the well-performing Median Sweep. Median Sweep is currently one of the best binary quantifiers, but we have changed this quantifier on three points, namely 1) using parametric class distributions instead of empirical distributions, 2) optimizing decision boundaries instead of applying discrete decision rules, and 3) calculating the mean instead of the median. We derive analytic expressions for the bias and variance of Continuous Sweep under general model assumptions. This is one of the first theoretical contributions in the field of quantification learning. Moreover, these derivations enable us to find the optimal decision boundaries. Finally, our simulation study shows that Continuous Sweep outperforms Median Sweep in a wide range of situations.

Structural health monitoring (SHM) has emerged as a vital field of research, geared towards preserving the longevity and safety of civil infrastructure [1]. A critical component of SHM is the analysis of vibration time series data, which offers insights into the behavior, health, and performance of structures [2]. As infrastructure, especially in urban regions, is subject to a myriad of dynamic forces--ranging from wind to traffic loads - it becomes pivotal to extract clear and meaningful data from the complex vibration signatures that these forces induce. However, one of the significant challenges plaguing SHM practitioners is the interference of noise in these vibration signals, which can distort interpretations and lead to unreliable conclusions. The dynamic response of structures is often manifested as multimodal vibrations, meaning multiple modes or patterns of vibration coexist. These modes, each characterized by its frequency and shape, provide a fingerprint of the structure's health and dynamic properties.

In the field of optoelectronics, indium tin oxide (ITO) electrodes play a crucial role in various applications, such as displays, sensors, and solar cells. Effective fault detection and diagnosis of the ITO electrodes are essential to ensure the performance and reliability of the devices. However, traditional visual inspection is challenging with transparent ITO electrodes, and existing fault detection methods have limitations in determining the root causes of the defects, often requiring destructive evaluations. In this study, an in situ fault diagnosis method is proposed using scattering parameter (S-parameter) signal processing, offering early detection, high diagnostic accuracy, noise robustness, and root cause analysis. A comprehensive S-parameter pattern database is obtained according to defect states. Deep learning (DL) approaches, including multilayer perceptron (MLP), convolutional neural network (CNN), and transformer, are then used to simultaneously analyze the cause and severity of defects. Notably, it is demonstrated that the diagnostic performance under additive noise levels can be significantly enhanced by combining different channels of the S-parameters as input to the learning algorithms, as confirmed through the t-distributed stochastic neighbor embedding (t-SNE) dimension reduction visualization.

The history of user behaviors constitutes one of the most significant characteristics in predicting the click-through rate (CTR), owing to their strong semantic and temporal correlation with the target item. While the literature has individually examined each of these correlations, research has yet to analyze them in combination, that is, the quadruple correlation of (behavior semantics, target semantics, behavior temporal, and target temporal). The effect of this correlation on performance and the extent to which existing methods learn it remain unknown. To address this gap, we empirically measure the quadruple correlation and observe intuitive yet robust quadruple patterns. We measure the learned correlation of several representative user behavior methods, but to our surprise, none of them learn such a pattern, especially the temporal one. In this paper, we propose the Temporal Interest Network (TIN) to capture the quadruple semantic and temporal correlation between behaviors and the target. We achieve this by incorporating target-aware temporal encoding, in addition to semantic embedding, to represent behaviors and the target. Furthermore, we deploy target-aware attention, along with target-aware representation, to explicitly conduct the 4-way interaction. We performed comprehensive evaluations on the Amazon and Alibaba datasets. Our proposed TIN outperforms the best-performing baselines by 0.43\% and 0.29\% on two datasets, respectively. Comprehensive analysis and visualization show that TIN is indeed capable of learning the quadruple correlation effectively, while all existing methods fail to do so. We provide our implementation of TIN in Tensorflow.

The transformation towards renewable energy and feedstock supply in the chemical industry requires new conceptual process design approaches. Recently, breakthroughs in artificial intelligence offer opportunities to accelerate this transition. Specifically, deep reinforcement learning, a subclass of machine learning, has shown the potential to solve complex decision-making problems and aid sustainable process design. We survey state-of-the-art research in reinforcement learning for process design through three major elements: (i) information representation, (ii) agent architecture, and (iii) environment and reward. Moreover, we discuss perspectives on underlying challenges and promising future works to unfold the full potential of reinforcement learning for process design in chemical engineering.

With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data mining for academic articles is challenging since it requires automatically extracting specific patterns in complex and unstructured layout documents. Current data mining methods for academic articles employ rule-based(RB) or machine learning(ML) approaches. However, using rule-based methods incurs a high coding cost for complex typesetting articles. On the other hand, simply using machine learning methods requires annotation work for complex content types within the paper, which can be costly. Furthermore, only using machine learning can lead to cases where patterns easily recognized by rule-based methods are mistakenly extracted. To overcome these issues, from the perspective of analyzing the standard layout and typesetting used in the specified publication, we emphasize implementing specific methods for specific characteristics in academic articles. We have developed a novel Text Block Refinement Framework (TBRF), a machine learning and rule-based scheme hybrid. We used the well-known ACL proceeding articles as experimental data for the validation experiment. The experiment shows that our approach achieved over 95% classification accuracy and 90% detection accuracy for tables and figures.

Various template-based and template-free approaches have been proposed for single-step retrosynthesis prediction in recent years. While these approaches demonstrate strong performance from a data-driven metrics standpoint, many model architectures do not incorporate underlying chemistry principles. Here, we propose a novel chemistry-aware retrosynthesis prediction framework that combines powerful data-driven models with prior domain knowledge. We present a tree-to-sequence transformer architecture that utilizes hierarchical SMILES grammar-based trees, incorporating crucial chemistry information that is often overlooked by SMILES text-based representations, such as local structures and functional groups. The proposed framework, grammar-based molecular attention tree transformer (G-MATT), achieves significant performance improvements compared to baseline retrosynthesis models. G-MATT achieves a promising top-1 accuracy of 51% (top-10 accuracy of 79.1%), invalid rate of 1.5%, and bioactive similarity rate of 74.8% on the USPTO-50K dataset. Additional analyses of G-MATT attention maps demonstrate the ability to retain chemistry knowledge without relying on excessively complex model architectures. Introduction Reaction prediction plays a pivotal role in computational chemistry, enabling efficient and precise synthetic route planning for complex organic molecules. Accurately modeling chemical processes has widespread implications, accelerating the discovery of novel compounds used in drug development, materials design, catalysis, polymer design, and more. Corresponding author Email address: venkat@columbia.edu Traditional reaction planning relied heavily on the expertise of chemists, which is both time-consuming and resource-intensive. In contrast, data-driven methods offer automated strategies for predicting accurate pathways. It has been argued that the development of hybrid approaches that combine data-driven techniques with chemistry knowledge is required for more robust and practical reaction prediction models [1, 2].

Predictive maintenance plays a critical role in ensuring the uninterrupted operation of industrial systems and mitigating the potential risks associated with system failures. This study focuses on sensor-based condition monitoring and explores the application of deep learning techniques using a hydraulic system testbed dataset. Our investigation involves comparing the performance of three models: a baseline model employing conventional methods, a single CNN model with early sensor fusion, and a two-lane CNN model (2L-CNN) with late sensor fusion. The baseline model achieves an impressive test error rate of 1% by employing late sensor fusion, where feature extraction is performed individually for each sensor. However, the CNN model encounters challenges due to the diverse sensor characteristics, resulting in an error rate of 20.5%. To further investigate this issue, we conduct separate training for each sensor and observe variations in accuracy. Additionally, we evaluate the performance of the 2L-CNN model, which demonstrates significant improvement by reducing the error rate by 33% when considering the combination of the least and most optimal sensors. This study underscores the importance of effectively addressing the complexities posed by multi-sensor systems in sensor-based condition monitoring.