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Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction products, their extension to predicting reaction mechanisms has been impeded by the lack of a corresponding mechanistic dataset. In this study, we construct such a dataset by imputing intermediates between experimentally reported reactants and products using expert reaction templates and train several machine learning models on the resulting dataset of 5,184,184 elementary steps. We explore the performance and capabilities of these models, focusing on their ability to predict reaction pathways and recapitulate the roles of catalysts and reagents. Additionally, we demonstrate the potential of mechanistic models in predicting impurities, often overlooked by conventional models. We conclude by evaluating the generalizability of mechanistic models to new reaction types, revealing challenges related to dataset diversity, consecutive predictions, and violations of atom conservation.

This paper investigates the application of eXplainable Artificial Intelligence (XAI) in the design of embedded systems using machine learning (ML). As a case study, it addresses the challenging problem of static silent store prediction. This involves identifying redundant memory writes based only on static program features. Eliminating such stores enhances performance and energy efficiency by reducing memory access and bus traffic, especially in the presence of emerging non-volatile memory technologies. To achieve this, we propose a methodology consisting of: 1) the development of relevant ML models for explaining silent store prediction, and 2) the application of XAI to explain these models. We employ two state-of-the-art model-agnostic XAI methods to analyze the causes of silent stores. Through the case study, we evaluate the effectiveness of the methods. We find that these methods provide explanations for silent store predictions, which are consistent with known causes of silent store occurrences from previous studies. Typically, this allows us to confirm the prevalence of silent stores in operations that write the zero constant into memory, or the absence of silent stores in operations involving loop induction variables. This suggests the potential relevance of XAI in analyzing ML models' decision in embedded system design. From the case study, we share some valuable insights and pitfalls we encountered. More generally, this study aims to lay the groundwork for future research in the emerging field of XAI for embedded system design.

Recently, promptable segmentation models, such as the Segment Anything Model (SAM), have demonstrated robust zero-shot generalization capabilities on static images. These promptable models exhibit denoising abilities for imprecise prompt inputs, such as imprecise bounding boxes. In this paper, we explore the potential of applying SAM to track and segment objects in videos where we recognize the tracking task as a prompt denoising task. Specifically, we iteratively propagate the bounding box of each object's mask in the preceding frame as the prompt for the next frame. Furthermore, to enhance SAM's denoising capability against position and size variations, we propose a multi-prompt strategy where we provide multiple jittered and scaled box prompts for each object and preserve the mask prediction with the highest semantic similarity to the template mask. We also introduce a point-based refinement stage to handle occlusions and reduce cumulative errors. Without involving tracking modules, our approach demonstrates comparable performance in video object/instance segmentation tasks on three datasets: DAVIS2017, YouTubeVOS2018, and UVO, serving as a concise baseline and endowing SAM-based downstream applications with tracking capabilities.

Graphic designers often get inspiration through the recombination of references. Our formative study (N=6) reveals that graphic designers focus on conceptual keywords during this process, and want support for discovering the keywords, expanding them, and exploring diverse recombination options of them, while still having room for designers' creativity. We propose CreativeConnect, a system with generative AI pipelines that helps users discover useful elements from the reference image using keywords, recommends relevant keywords, generates diverse recombination options with user-selected keywords, and shows recombinations as sketches with text descriptions. Our user study (N=16) showed that CreativeConnect helped users discover keywords from the reference and generate multiple ideas based on them, ultimately helping users produce more design ideas with higher self-reported creativity compared to the baseline system without generative pipelines. While CreativeConnect was shown effective in ideation, we discussed how CreativeConnect can be extended to support other types of tasks in creativity support.

Weakly-supervised segmentation (WSS) has emerged as a solution to mitigate the conflict between annotation cost and model performance by adopting sparse annotation formats (e.g., point, scribble, block, etc.). Typical approaches attempt to exploit anatomy and topology priors to directly expand sparse annotations into pseudo-labels. However, due to a lack of attention to the ambiguous edges in medical images and insufficient exploration of sparse supervision, existing approaches tend to generate erroneous and overconfident pseudo proposals in noisy regions, leading to cumulative model error and performance degradation. In this work, we propose a novel WSS approach, named ProCNS, encompassing two synergistic modules devised with the principles of progressive prototype calibration and noise suppression. Specifically, we design a Prototype-based Regional Spatial Affinity (PRSA) loss to maximize the pair-wise affinities between spatial and semantic elements, providing our model of interest with more reliable guidance. The affinities are derived from the input images and the prototype-refined predictions. Meanwhile, we propose an Adaptive Noise Perception and Masking (ANPM) module to obtain more enriched and representative prototype representations, which adaptively identifies and masks noisy regions within the pseudo proposals, reducing potential erroneous interference during prototype computation. Furthermore, we generate specialized soft pseudo-labels for the noisy regions identified by ANPM, providing supplementary supervision. Extensive experiments on three medical image segmentation tasks involving different modalities demonstrate that the proposed framework significantly outperforms representative state-of-the-art methods

We present AlloyInEcore, a tool for specifying metamodels with their static semantics to facilitate automated, formal reasoning on models. Software development projects require that software systems be specified in various models (e.g., requirements models, architecture models, test models, and source code). It is crucial to reason about those models to ensure the correct and complete system specifications. AlloyInEcore allows the user to specify metamodels with their static semantics, while, using the semantics, it automatically detects inconsistent models, and completes partial models. It has been evaluated on three industrial case studies in the automotive domain (//modelwriter.github.io/AlloyInEcore/).

With the exponential surge in diverse multi-modal data, traditional uni-modal retrieval methods struggle to meet the needs of users demanding access to data from various modalities. To address this, cross-modal retrieval has emerged, enabling interaction across modalities, facilitating semantic matching, and leveraging complementarity and consistency between different modal data. Although prior literature undertook a review of the cross-modal retrieval field, it exhibits numerous deficiencies pertaining to timeliness, taxonomy, and comprehensiveness. This paper conducts a comprehensive review of cross-modal retrieval's evolution, spanning from shallow statistical analysis techniques to vision-language pre-training models. Commencing with a comprehensive taxonomy grounded in machine learning paradigms, mechanisms, and models, the paper then delves deeply into the principles and architectures underpinning existing cross-modal retrieval methods. Furthermore, it offers an overview of widely used benchmarks, metrics, and performances. Lastly, the paper probes the prospects and challenges that confront contemporary cross-modal retrieval, while engaging in a discourse on potential directions for further progress in the field. To facilitate the research on cross-modal retrieval, we develop an open-source code repository at //github.com/BMC-SDNU/Cross-Modal-Retrieval.

In pace with developments in the research field of artificial intelligence, knowledge graphs (KGs) have attracted a surge of interest from both academia and industry. As a representation of semantic relations between entities, KGs have proven to be particularly relevant for natural language processing (NLP), experiencing a rapid spread and wide adoption within recent years. Given the increasing amount of research work in this area, several KG-related approaches have been surveyed in the NLP research community. However, a comprehensive study that categorizes established topics and reviews the maturity of individual research streams remains absent to this day. Contributing to closing this gap, we systematically analyzed 507 papers from the literature on KGs in NLP. Our survey encompasses a multifaceted review of tasks, research types, and contributions. As a result, we present a structured overview of the research landscape, provide a taxonomy of tasks, summarize our findings, and highlight directions for future work.

Many tasks in natural language processing can be viewed as multi-label classification problems. However, most of the existing models are trained with the standard cross-entropy loss function and use a fixed prediction policy (e.g., a threshold of 0.5) for all the labels, which completely ignores the complexity and dependencies among different labels. In this paper, we propose a meta-learning method to capture these complex label dependencies. More specifically, our method utilizes a meta-learner to jointly learn the training policies and prediction policies for different labels. The training policies are then used to train the classifier with the cross-entropy loss function, and the prediction policies are further implemented for prediction. Experimental results on fine-grained entity typing and text classification demonstrate that our proposed method can obtain more accurate multi-label classification results.

Many natural language processing tasks solely rely on sparse dependencies between a few tokens in a sentence. Soft attention mechanisms show promising performance in modeling local/global dependencies by soft probabilities between every two tokens, but they are not effective and efficient when applied to long sentences. By contrast, hard attention mechanisms directly select a subset of tokens but are difficult and inefficient to train due to their combinatorial nature. In this paper, we integrate both soft and hard attention into one context fusion model, "reinforced self-attention (ReSA)", for the mutual benefit of each other. In ReSA, a hard attention trims a sequence for a soft self-attention to process, while the soft attention feeds reward signals back to facilitate the training of the hard one. For this purpose, we develop a novel hard attention called "reinforced sequence sampling (RSS)", selecting tokens in parallel and trained via policy gradient. Using two RSS modules, ReSA efficiently extracts the sparse dependencies between each pair of selected tokens. We finally propose an RNN/CNN-free sentence-encoding model, "reinforced self-attention network (ReSAN)", solely based on ReSA. It achieves state-of-the-art performance on both Stanford Natural Language Inference (SNLI) and Sentences Involving Compositional Knowledge (SICK) datasets.