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Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box objectives in molecular discovery, traverse chemical space by performing random mutations and crossovers, leading to a large number of expensive objective evaluations. In this work, we ameliorate this shortcoming by incorporating chemistry-aware Large Language Models (LLMs) into EAs. Namely, we redesign crossover and mutation operations in EAs using LLMs trained on large corpora of chemical information. We perform extensive empirical studies on both commercial and open-source models on multiple tasks involving property optimization, molecular rediscovery, and structure-based drug design, demonstrating that the joint usage of LLMs with EAs yields superior performance over all baseline models across single- and multi-objective settings. We demonstrate that our algorithm improves both the quality of the final solution and convergence speed, thereby reducing the number of required objective evaluations. Our code is available at //github.com/zoom-wang112358/MOLLEO

Detecting undesired process behavior is one of the main tasks of process mining and various conformance-checking techniques have been developed to this end. These techniques typically require a normative process model as input, specifically designed for the processes to be analyzed. Such models are rarely available, though, and their creation involves considerable manual effort.However, reference process models serve as best-practice templates for organizational processes in a plethora of domains, containing valuable knowledge about general behavioral relations in well-engineered processes. These general models can thus mitigate the need for dedicated models by providing a basis to check for undesired behavior. Still, finding a perfectly matching reference model for a real-life event log is unrealistic because organizational needs can vary, despite similarities in process execution. Furthermore, event logs may encompass behavior related to different reference models, making traditional conformance checking impractical as it requires aligning process executions to individual models. To still use reference models for conformance checking, we propose a framework for mining declarative best-practice constraints from a reference model collection, automatically selecting constraints that are relevant for a given event log, and checking for best-practice violations. We demonstrate the capability of our framework to detect best-practice violations through an evaluation based on real-world process model collections and event logs.

Neural networks often assume independence among input data samples, disregarding correlations arising from inherent clustering patterns in real-world datasets (e.g., due to different sites or repeated measurements). Recently, mixed effects neural networks (MENNs) which separate cluster-specific 'random effects' from cluster-invariant 'fixed effects' have been proposed to improve generalization and interpretability for clustered data. However, existing methods only allow for approximate quantification of cluster effects and are limited to regression and binary targets with only one clustering feature. We present MC-GMENN, a novel approach employing Monte Carlo methods to train Generalized Mixed Effects Neural Networks. We empirically demonstrate that MC-GMENN outperforms existing mixed effects deep learning models in terms of generalization performance, time complexity, and quantification of inter-cluster variance. Additionally, MC-GMENN is applicable to a wide range of datasets, including multi-class classification tasks with multiple high-cardinality categorical features. For these datasets, we show that MC-GMENN outperforms conventional encoding and embedding methods, simultaneously offering a principled methodology for interpreting the effects of clustering patterns.

UWB ranging systems have been adopted in many critical and security sensitive applications due to its precise positioning and secure ranging capabilities. We present a practical jamming attack, namely UWBAD, against commercial UWB ranging systems, which exploits the vulnerability of the adoption of the normalized cross-correlation process in UWB ranging and can selectively and quickly block ranging sessions without prior knowledge of the configurations of the victim devices, potentially leading to severe consequences such as property loss, unauthorized access, or vehicle theft. UWBAD achieves more effective and less imperceptible jamming due to: (i) it efficiently blocks every ranging session by leveraging the field-level jamming, thereby exerting a tangible impact on commercial UWB ranging systems, and (ii) the compact, reactive, and selective system design based on COTS UWB chips, making it affordable and less imperceptible. We successfully conducted real attacks against commercial UWB ranging systems from the three largest UWB chip vendors on the market, e.g., Apple, NXP, and Qorvo. We reported our findings to Apple, related Original Equipment Manufacturers (OEM), and the Automotive Security Research Group, triggering internal security incident response procedures at Volkswagen, Audi, Bosch, and NXP. As of the writing of this paper, the related OEM has acknowledged this vulnerability in their automotive systems and has offered a $5,000 reward as a bounty.

The burgeoning field of on-device AI communication, where devices exchange information directly through embedded foundation models, such as language models (LMs), requires robust, efficient, and generalizable communication frameworks. However, integrating these frameworks with existing wireless systems and effectively managing noise and bit errors pose significant challenges. In this work, we introduce a practical ondevice AI communication framework, integrated with physical layer (PHY) communication functions, demonstrated through its performance on a link-level simulator. Our framework incorporates end-to-end training with channel noise to enhance resilience, incorporates vector quantized variational autoencoders (VQ-VAE) for efficient and robust communication, and utilizes pre-trained encoder-decoder transformers for improved generalization capabilities. Simulations, across various communication scenarios, reveal that our framework achieves a 50% reduction in transmission size while demonstrating substantial generalization ability and noise robustness under standardized 3GPP channel models.

In recent years, domain-specific accelerators (DSAs) have gained popularity for applications such as deep learning and autonomous driving. To facilitate DSA designs, programmers use high-level synthesis (HLS) to compile a high-level description written in C/C++ into a design with low-level hardware description languages that eventually synthesize DSAs on circuits. However, creating a high-quality HLS design still demands significant domain knowledge, particularly in microarchitecture decisions expressed as \textit{pragmas}. Thus, it is desirable to automate such decisions with the help of machine learning for predicting the quality of HLS designs, requiring a deeper understanding of the program that consists of original code and pragmas. Naturally, these programs can be considered as sequence data. In addition, these programs can be compiled and converted into a control data flow graph (CDFG). But existing works either fail to leverage both modalities or combine the two in shallow or coarse ways. We propose ProgSG, a model that allows interaction between the source code sequence modality and the graph modality in a deep and fine-grained way. To alleviate the scarcity of labeled designs, a pre-training method is proposed based on a suite of compiler's data flow analysis tasks. Experimental results show that ProgSG reduces the RMSE of design performance predictions by up to $22\%$, and identifies designs with an average of $1.10\times$ and $1.26\times$ (up to $8.17\times$ and $13.31\times$) performance improvement in design space exploration (DSE) task compared to HARP and AutoDSE, respectively.

Autonomic computing investigates how systems can achieve (user) specified control outcomes on their own, without the intervention of a human operator. Autonomic computing fundamentals have been substantially influenced by those of control theory for closed and open-loop systems. In practice, complex systems may exhibit a number of concurrent and inter-dependent control loops. Despite research into autonomic models for managing computer resources, ranging from individual resources (e.g., web servers) to a resource ensemble (e.g., multiple resources within a data center), research into integrating Artificial Intelligence (AI) and Machine Learning (ML) to improve resource autonomy and performance at scale continues to be a fundamental challenge. The integration of AI/ML to achieve such autonomic and self-management of systems can be achieved at different levels of granularity, from full to human-in-the-loop automation. In this article, leading academics, researchers, practitioners, engineers, and scientists in the fields of cloud computing, AI/ML, and quantum computing join to discuss current research and potential future directions for these fields. Further, we discuss challenges and opportunities for leveraging AI and ML in next generation computing for emerging computing paradigms, including cloud, fog, edge, serverless and quantum computing environments.

Detecting carried objects is one of the requirements for developing systems to reason about activities involving people and objects. We present an approach to detect carried objects from a single video frame with a novel method that incorporates features from multiple scales. Initially, a foreground mask in a video frame is segmented into multi-scale superpixels. Then the human-like regions in the segmented area are identified by matching a set of extracted features from superpixels against learned features in a codebook. A carried object probability map is generated using the complement of the matching probabilities of superpixels to human-like regions and background information. A group of superpixels with high carried object probability and strong edge support is then merged to obtain the shape of the carried object. We applied our method to two challenging datasets, and results show that our method is competitive with or better than the state-of-the-art.

Recently, deep learning has achieved very promising results in visual object tracking. Deep neural networks in existing tracking methods require a lot of training data to learn a large number of parameters. However, training data is not sufficient for visual object tracking as annotations of a target object are only available in the first frame of a test sequence. In this paper, we propose to learn hierarchical features for visual object tracking by using tree structure based Recursive Neural Networks (RNN), which have fewer parameters than other deep neural networks, e.g. Convolutional Neural Networks (CNN). First, we learn RNN parameters to discriminate between the target object and background in the first frame of a test sequence. Tree structure over local patches of an exemplar region is randomly generated by using a bottom-up greedy search strategy. Given the learned RNN parameters, we create two dictionaries regarding target regions and corresponding local patches based on the learned hierarchical features from both top and leaf nodes of multiple random trees. In each of the subsequent frames, we conduct sparse dictionary coding on all candidates to select the best candidate as the new target location. In addition, we online update two dictionaries to handle appearance changes of target objects. Experimental results demonstrate that our feature learning algorithm can significantly improve tracking performance on benchmark datasets.