In the pursuit of novel catalyst development to address pressing environmental concerns and energy demand, conventional design and optimization methods often fall short due to the complexity and vastness of the catalyst parameter space. The advent of Machine Learning (ML) has ushered in a new era in the field of catalyst optimization, offering potential solutions to the shortcomings of traditional techniques. However, existing methods fail to effectively harness the wealth of information contained within the burgeoning body of scientific literature on catalyst synthesis. To address this gap, this study proposes an innovative Artificial Intelligence (AI) workflow that integrates Large Language Models (LLMs), Bayesian optimization, and an active learning loop to expedite and enhance catalyst optimization. Our methodology combines advanced language understanding with robust optimization strategies, effectively translating knowledge extracted from diverse literature into actionable parameters for practical experimentation and optimization. In this article, we demonstrate the application of this AI workflow in the optimization of catalyst synthesis for ammonia production. The results underscore the workflow's ability to streamline the catalyst development process, offering a swift, resource-efficient, and high-precision alternative to conventional methods.
The ability to detect macroscopic changes is important for probing the behaviors of experimental many-body systems from the classical to the quantum realm. Although abrupt changes near phase boundaries can easily be detected, subtle macroscopic changes are much more difficult to detect as the changes can be obscured by noise. In this study, as a toy model for detecting subtle macroscopic changes in many-body systems, we try to differentiate scalar field samples at varying temperatures. We compare different methods for making such differentiations, from physics method, statistics method, to AI method. Our finding suggests that the AI method outperforms both the statistical method and the physics method in its sensitivity. Our result provides a proof-of-concept that AI can potentially detect macroscopic changes in many-body systems that elude physical measures.
Sleep stage classification is crucial for detecting patients' health conditions. Existing models, which mainly use Convolutional Neural Networks (CNN) for modelling Euclidean data and Graph Convolution Networks (GNN) for modelling non-Euclidean data, are unable to consider the heterogeneity and interactivity of multimodal data as well as the spatial-temporal correlation simultaneously, which hinders a further improvement of classification performance. In this paper, we propose a dynamic learning framework STHL, which introduces hypergraph to encode spatial-temporal data for sleep stage classification. Hypergraphs can construct multi-modal/multi-type data instead of using simple pairwise between two subjects. STHL creates spatial and temporal hyperedges separately to build node correlations, then it conducts type-specific hypergraph learning process to encode the attributes into the embedding space. Extensive experiments show that our proposed STHL outperforms the state-of-the-art models in sleep stage classification tasks.
Graph neural network (GNN) has gained increasing popularity in recent years owing to its capability and flexibility in modeling complex graph structure data. Among all graph learning methods, hypergraph learning is a technique for exploring the implicit higher-order correlations when training the embedding space of the graph. In this paper, we propose a hypergraph learning framework named LFH that is capable of dynamic hyperedge construction and attentive embedding update utilizing the heterogeneity attributes of the graph. Specifically, in our framework, the high-quality features are first generated by the pairwise fusion strategy that utilizes explicit graph structure information when generating initial node embedding. Afterwards, a hypergraph is constructed through the dynamic grouping of implicit hyperedges, followed by the type-specific hypergraph learning process. To evaluate the effectiveness of our proposed framework, we conduct comprehensive experiments on several popular datasets with eleven state-of-the-art models on both node classification and link prediction tasks, which fall into categories of homogeneous pairwise graph learning, heterogeneous pairwise graph learning, and hypergraph learning. The experiment results demonstrate a significant performance gain (average 12.5% in node classification and 13.3% in link prediction) compared with recent state-of-the-art methods.
Self-rationalizing models that also generate a free-text explanation for their predicted labels are an important tool to build trustworthy AI applications. Since generating explanations for annotated labels is a laborious and costly pro cess, recent models rely on large pretrained language models (PLMs) as their backbone and few-shot learning. In this work we explore a self-training approach leveraging both labeled and unlabeled data to further improve few-shot models, under the assumption that neither human written rationales nor annotated task labels are available at scale. We introduce a novel dual-teacher learning framework, which learns two specialized teacher models for task prediction and rationalization using self-training and distills their knowledge into a multi-tasking student model that can jointly generate the task label and rationale. Furthermore, we formulate a new loss function, Masked Label Regularization (MLR) which promotes explanations to be strongly conditioned on predicted labels. Evaluation on three public datasets demonstrate that the proposed methods are effective in modeling task labels and generating faithful rationales.
Vulnerability detection is a critical problem in software security and attracts growing attention both from academia and industry. Traditionally, software security is safeguarded by designated rule-based detectors that heavily rely on empirical expertise, requiring tremendous effort from software experts to generate rule repositories for large code corpus. Recent advances in deep learning, especially Graph Neural Networks (GNN), have uncovered the feasibility of automatic detection of a wide range of software vulnerabilities. However, prior learning-based works only break programs down into a sequence of word tokens for extracting contextual features of codes, or apply GNN largely on homogeneous graph representation (e.g., AST) without discerning complex types of underlying program entities (e.g., methods, variables). In this work, we are one of the first to explore heterogeneous graph representation in the form of Code Property Graph and adapt a well-known heterogeneous graph network with a dual-supervisor structure for the corresponding graph learning task. Using the prototype built, we have conducted extensive experiments on both synthetic datasets and real-world projects. Compared with the state-of-the-art baselines, the results demonstrate promising effectiveness in this research direction in terms of vulnerability detection performance (average F1 improvements over 10\% in real-world projects) and transferability from C/C++ to other programming languages (average F1 improvements over 11%).
Spectral-type subspace clustering algorithms have shown excellent performance in many subspace clustering applications. The existing spectral-type subspace clustering algorithms either focus on designing constraints for the reconstruction coefficient matrix or feature extraction methods for finding latent features of original data samples. In this paper, inspired by graph convolutional networks, we use the graph convolution technique to develop a feature extraction method and a coefficient matrix constraint simultaneously. And the graph-convolutional operator is updated iteratively and adaptively in our proposed algorithm. Hence, we call the proposed method adaptive graph convolutional subspace clustering (AGCSC). We claim that by using AGCSC, the aggregated feature representation of original data samples is suitable for subspace clustering, and the coefficient matrix could reveal the subspace structure of the original data set more faithfully. Finally, plenty of subspace clustering experiments prove our conclusions and show that AGCSC outperforms some related methods as well as some deep models.
In recent years the automotive industry has been strongly promoting the development of smart cars, equipped with multi-modal sensors to gather information about the surroundings, in order to aid human drivers or make autonomous decisions. While the focus has mostly been on visual sensors, also acoustic events are crucial to detect situations that require a change in the driving behavior, such as a car honking, or the sirens of approaching emergency vehicles. In this paper, we summarize the results achieved so far in the Marie Sklodowska-Curie Actions (MSCA) European Industrial Doctorates (EID) project Intelligent Ultra Low-Power Signal Processing for Automotive (I-SPOT). On the algorithmic side, the I-SPOT Project aims to enable detecting, localizing and tracking environmental audio signals by jointly developing microphone array processing and deep learning techniques that specifically target automotive applications. Data generation software has been developed to cover the I-SPOT target scenarios and research challenges. This tool is currently being used to develop low-complexity deep learning techniques for emergency sound detection. On the hardware side, the goal impels workflows for hardware-algorithm co-design to ease the generation of architectures that are sufficiently flexible towards algorithmic evolutions without giving up on efficiency, as well as enable rapid feedback of hardware implications of algorithmic decision. This is pursued though a hierarchical workflow that breaks the hardware-algorithm design space into reasonable subsets, which has been tested for operator-level optimizations on state-of-the-art robust sound source localization for edge devices. Further, several open challenges towards an end-to-end system are clarified for the next stage of I-SPOT.
Siamese networks are widely used for remote sensing change detection tasks. A vanilla siamese network has two identical feature extraction branches which share weights, these two branches work independently and the feature maps are not fused until about to be sent to a decoder head. However we find that it is critical to exchange information between two feature extraction branches at early stage for change detection task. In this work we present Mutual-Attention Siamese Network (MASNet), a general siamese network with mutual-attention plug-in, so to exchange information between the two feature extraction branches. We show that our modification improve the performance of siamese networks on multi change detection datasets, and it works for both convolutional neural network and visual transformer.
While recent years have witnessed remarkable progress in the feature representation of visual tracking, the problem of feature misalignment between the classification and regression tasks is largely overlooked. The approaches of feature extraction make no difference for these two tasks in most of advanced trackers. We argue that the performance gain of visual tracking is limited since features extracted from the salient area provide more recognizable visual patterns for classification, while these around the boundaries contribute to accurately estimating the target state. We address this problem by proposing two customized feature extractors, named polar pooling and extreme pooling to capture task-specific visual patterns. Polar pooling plays the role of enriching information collected from the semantic keypoints for stronger classification, while extreme pooling facilitates explicit visual patterns of the object boundary for accurate target state estimation. We demonstrate the effectiveness of the task-specific feature representation by integrating it into the recent and advanced tracker RPT. Extensive experiments on several benchmarks show that our Customized Features based RPT (RPT++) achieves new state-of-the-art performances on OTB-100, VOT2018, VOT2019, GOT-10k, TrackingNet and LaSOT.