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Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven processes. However, molecules generated by artificial intelligence may unintentionally infringe on existing patents, posing legal and financial risks that impede the full automation of drug discovery pipelines. This paper introduces PatentFinder, a novel multi-agent and tool-enhanced intelligence system that can accurately and comprehensively evaluate small molecules for patent infringement. PatentFinder features five specialized agents that collaboratively analyze patent claims and molecular structures with heuristic and model-based tools, generating interpretable infringement reports. To support systematic evaluation, we curate MolPatent-240, a benchmark dataset tailored for patent infringement assessment algorithms. On this benchmark, PatentFinder outperforms baseline methods that rely solely on large language models or specialized chemical tools, achieving a 13.8% improvement in F1-score and a 12% increase in accuracy. Additionally, PatentFinder autonomously generates detailed and interpretable patent infringement reports, showcasing enhanced accuracy and improved interpretability. The high accuracy and interpretability of PatentFinder make it a valuable and reliable tool for automating patent infringement assessments, offering a practical solution for integrating patent protection analysis into the drug discovery pipeline.

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

Stability and robustness are important criteria to evaluate the performance of a quantum-key-distribution (QKD) system in real-life applications. However, the inherent birefringence effect of the fiber channel and disturbance caused by the variation of the deployment environment of the QKD system tremendously decreases its performance. To eliminate this adverse impact, we propose a polarization-insensitive phase-coding QKD system based on Sagnac-Mach-Zehnder interferometers. Verified by theoretical analysis and experimental tests, this QKD system is robust against channel polarization disturbance. The robustness and long-term stability of the QKD system is confirmed with a 10-day continuous operation over a 12.6-dB channel, which consists of a 50-km fiber spool and a polarization scrambler (2 rad/s). As a result, an average quantum bit error rate of 0.958% and a sustained secure key rate of 3.68 kbps are obtained. Moreover, the secure key rate of the QKD system for a typical channel loss of 10 dB reaches 6.89 kbps, and the achievable maximum transmission distance exceeds 125 km., Comment: 7 pages, 6 figures

This paper reports on the NTIRE 2024 Quality Assessment of AI-Generated Content Challenge, which will be held in conjunction with the New Trends in Image Restoration and Enhancement Workshop (NTIRE) at CVPR 2024. This challenge is to address a major challenge in the field of image and video processing, namely, Image Quality Assessment (IQA) and Video Quality Assessment (VQA) for AI-Generated Content (AIGC). The challenge is divided into the image track and the video track. The image track uses the AIGIQA-20K, which contains 20,000 AI-Generated Images (AIGIs) generated by 15 popular generative models. The image track has a total of 318 registered participants. A total of 1,646 submissions are received in the development phase, and 221 submissions are received in the test phase. Finally, 16 participating teams submitted their models and fact sheets. The video track uses the T2VQA-DB, which contains 10,000 AI-Generated Videos (AIGVs) generated by 9 popular Text-to-Video (T2V) models. A total of 196 participants have registered in the video track. A total of 991 submissions are received in the development phase, and 185 submissions are received in the test phase. Finally, 12 participating teams submitted their models and fact sheets. Some methods have achieved better results than baseline methods, and the winning methods in both tracks have demonstrated superior prediction performance on AIGC.

The development of Large Language Models (LLM) and Diffusion Models brings the boom of Artificial Intelligence Generated Content (AIGC). It is essential to build an effective quality assessment framework to provide a quantifiable evaluation of different images or videos based on the AIGC technologies. The content generated by AIGC methods is driven by the crafted prompts. Therefore, it is intuitive that the prompts can also serve as the foundation of the AIGC quality assessment. This study proposes an effective AIGC quality assessment (QA) framework. First, we propose a hybrid prompt encoding method based on a dual-source CLIP (Contrastive Language-Image Pre-Training) text encoder to understand and respond to the prompt conditions. Second, we propose an ensemble-based feature mixer module to effectively blend the adapted prompt and vision features. The empirical study practices in two datasets: AIGIQA-20K (AI-Generated Image Quality Assessment database) and T2VQA-DB (Text-to-Video Quality Assessment DataBase), which validates the effectiveness of our proposed method: Prompt Condition Quality Assessment (PCQA). Our proposed simple and feasible framework may promote research development in the multimodal generation field., Comment: Published in CVPR-2024's NTIRE: New Trends in Image Restoration and Enhancement workshop and challenges

Recent breakthroughs in Large Language Models (LLMs) have revolutionized scientific literature analysis. However, existing benchmarks fail to adequately evaluate the proficiency of LLMs in this domain, particularly in scenarios requiring higher-level abilities beyond mere memorization and the handling of multimodal data. In response to this gap, we introduce SciAssess, a benchmark specifically designed for the comprehensive evaluation of LLMs in scientific literature analysis. It aims to thoroughly assess the efficacy of LLMs by evaluating their capabilities in Memorization (L1), Comprehension (L2), and Analysis \& Reasoning (L3). It encompasses a variety of tasks drawn from diverse scientific fields, including biology, chemistry, material, and medicine. To ensure the reliability of SciAssess, rigorous quality control measures have been implemented, ensuring accuracy, anonymization, and compliance with copyright standards. SciAssess evaluates 11 LLMs, highlighting their strengths and areas for improvement. We hope this evaluation supports the ongoing development of LLM applications in scientific literature analysis. SciAssess and its resources are available at \url{https://github.com/sci-assess/SciAssess}.

Recent breakthroughs in large language modeling have facilitated rigorous exploration of their application in diverse tasks related to tabular data modeling, such as prediction, tabular data synthesis, question answering, and table understanding. Each task presents unique challenges and opportunities. However, there is currently a lack of comprehensive review that summarizes and compares the key techniques, metrics, datasets, models, and optimization approaches in this research domain. This survey aims to address this gap by consolidating recent progress in these areas, offering a thorough survey and taxonomy of the datasets, metrics, and methodologies utilized. It identifies strengths, limitations, unexplored territories, and gaps in the existing literature, while providing some insights for future research directions in this vital and rapidly evolving field. It also provides relevant code and datasets references. Through this comprehensive review, we hope to provide interested readers with pertinent references and insightful perspectives, empowering them with the necessary tools and knowledge to effectively navigate and address the prevailing challenges in the field., Comment: 41 pages, 4 figures, 8 tables

Tensor program tuning is essential for the efficient deployment of deep neural networks. Search-based approaches have demonstrated scalability and effectiveness in automatically finding high-performance programs for specific hardware. However, the search process is often inefficient, taking hours or even days to discover optimal programs due to the exploration mechanisms guided by an accurate but slow learned cost model. Meanwhile, the learned cost model trained on one platform cannot seamlessly adapt online to another, which we call cross-platform online unawareness. In this work, we propose Pruner and MoA-Pruner. Pruner is a speculative exploration mechanism that accelerates the search process using a "Draft-then-Verify" paradigm. Instead of applying the complex learned cost model to all explored candidates, Pruner drafts small-scale speculative candidates by introducing a naive symbol analyzer (draft model), then identifies the best candidates by the learned cost model. MoA-Pruner introduces Momentum online Adaptation to address the cross-platform online unawareness. We incorporate these techniques into the Ansor and conduct extensive experiments on three GPU-based platforms. Results show that in online cost model tuning scenarios, Pruner and MoA-Pruner can achieve an average speedup of $2.6 \times$ and $4.82 \times$ compared to Ansor. In offline tuning scenarios, Pruner can achieve an average speedup of $4.75 \times$ and $4.05\times$ compared to TenSet and TLP, respectively. The code is available at https://github.com/qiaolian9/Pruner.

Recent advancements in Large Language Models (LLMs) have been reshaping Natural Language Processing (NLP) task in several domains. Their use in the field of Human Resources (HR) has still room for expansions and could be beneficial for several time consuming tasks. Examples such as time-off submissions, medical claims filing, and access requests are noteworthy, but they are by no means the sole instances. However, the aforementioned developments must grapple with the pivotal challenge of constructing a high-quality training dataset. On one hand, most conversation datasets are solving problems for customers not employees. On the other hand, gathering conversations with HR could raise privacy concerns. To solve it, we introduce HR-Multiwoz, a fully-labeled dataset of 550 conversations spanning 10 HR domains to evaluate LLM Agent. Our work has the following contributions: (1) It is the first labeled open-sourced conversation dataset in the HR domain for NLP research. (2) It provides a detailed recipe for the data generation procedure along with data analysis and human evaluations. The data generation pipeline is transferable and can be easily adapted for labeled conversation data generation in other domains. (3) The proposed data-collection pipeline is mostly based on LLMs with minimal human involvement for annotation, which is time and cost-efficient., Comment: 13 pages, 9 figures

Defect inspection is paramount within the closed-loop manufacturing system. However, existing datasets for defect inspection often lack precision and semantic granularity required for practical applications. In this paper, we introduce the Defect Spectrum, a comprehensive benchmark that offers precise, semantic-abundant, and large-scale annotations for a wide range of industrial defects. Building on four key industrial benchmarks, our dataset refines existing annotations and introduces rich semantic details, distinguishing multiple defect types within a single image. Furthermore, we introduce Defect-Gen, a two-stage diffusion-based generator designed to create high-quality and diverse defective images, even when working with limited datasets. The synthetic images generated by Defect-Gen significantly enhance the efficacy of defect inspection models. Overall, The Defect Spectrum dataset demonstrates its potential in defect inspection research, offering a solid platform for testing and refining advanced models., Comment: Accepted by ECCV2024. Please see our project page at https://envision-research.github.io/Defect_Spectrum/

In CMF surgery, the planning of bony movement to achieve a desired facial outcome is a challenging task. Current bone driven approaches focus on normalizing the bone with the expectation that the facial appearance will be corrected accordingly. However, due to the complex non-linear relationship between bony structure and facial soft-tissue, such bone-driven methods are insufficient to correct facial deformities. Despite efforts to simulate facial changes resulting from bony movement, surgical planning still relies on iterative revisions and educated guesses. To address these issues, we propose a soft-tissue driven framework that can automatically create and verify surgical plans. Our framework consists of a bony planner network that estimates the bony movements required to achieve the desired facial outcome and a facial simulator network that can simulate the possible facial changes resulting from the estimated bony movement plans. By combining these two models, we can verify and determine the final bony movement required for planning. The proposed framework was evaluated using a clinical dataset, and our experimental results demonstrate that the soft-tissue driven approach greatly improves the accuracy and efficacy of surgical planning when compared to the conventional bone-driven approach., Comment: Early accepted by MICCAI 2023

The information bottleneck (IB) method is a feasible defense solution against adversarial attacks in deep learning. However, this method suffers from the spurious correlation, which leads to the limitation of its further improvement of adversarial robustness. In this paper, we incorporate the causal inference into the IB framework to alleviate such a problem. Specifically, we divide the features obtained by the IB method into robust features (content information) and non-robust features (style information) via the instrumental variables to estimate the causal effects. With the utilization of such a framework, the influence of non-robust features could be mitigated to strengthen the adversarial robustness. We make an analysis of the effectiveness of our proposed method. The extensive experiments in MNIST, FashionMNIST, and CIFAR-10 show that our method exhibits the considerable robustness against multiple adversarial attacks. Our code would be released.

Simulating facial appearance change following bony movement is a critical step in orthognathic surgical planning for patients with jaw deformities. Conventional biomechanics-based methods such as the finite-element method (FEM) are labor intensive and computationally inefficient. Deep learning-based approaches can be promising alternatives due to their high computational efficiency and strong modeling capability. However, the existing deep learning-based method ignores the physical correspondence between facial soft tissue and bony segments and thus is significantly less accurate compared to FEM. In this work, we propose an Attentive Correspondence assisted Movement Transformation network (ACMT-Net) to estimate the facial appearance by transforming the bony movement to facial soft tissue through a point-to-point attentive correspondence matrix. Experimental results on patients with jaw deformity show that our proposed method can achieve comparable facial change prediction accuracy compared with the state-of-the-art FEM-based approach with significantly improved computational efficiency., Comment: MICCAI 2022 Young Scientist Publication Award

Recently, several eclipsing millisecond pulsars have been shown to experience strong and apparent weak lensing from the outflow of their ionized companions. Lensing can be a powerful probe of the ionized plasma, with the strongest lenses potentially resolving emission regions of pulsars. Understanding lensing in the `laboratory-like' conditions of an eclipsing pulsar may be analogously applied to fast radio bursts, many of which reside in dense, magnetized environments. We examined variable dispersion measure (DM), absorption, scattering, and flux density in the original Black Widow pulsar PSR B1957+20 through an eclipse at the Arecibo Observatory at 327 MHz. We discovered clear evidence of the two regimes of lensing, strong and apparent weak. We show that the flux density variations in the apparently weak lensing regime can be modeled directly from variations of DM, using geometric optics. The mean effective velocities in the ingress, $954\pm 99$ km/s, and egress $604\pm 47$ km/s cannot be explained by orbital motions alone, but are consistent with significant outflow velocity of material from the companion. We also show that geometric optics can predict when and where the lensing regime-change between weak and strong occurs, and argue that the apparent weak lensing is due to averaging many images. Our framework can be applied in any source with variable electron columns, measuring their relative velocities and distances. In other eclipsing pulsars, this provides a unique opportunity to measure companion outflow velocity, predict regions of weak and strong lensing, and in principle independently constrain orbital inclinations., Comment: 15 pages, 9 figures, 1 table, accepted to MNRAS; v3 journal accepted version

We present DM-power, a new method for precisely determining the dispersion measure (DM) of radio bursts, and apply it to the Fast Radio Burst (FRB) source FRB~20180916B. Motivated by the complex structure on multiple time scales seen in FRBs, DM-power optimizes the DM by combining measurements at multiple Fourier frequencies in the power spectrum of the burst. By optimally weighting the measurements at each Fourier frequency, DM-power finds a burst DM that effectively incorporates information on many different burst timescales. We validate this technique on simulated Gaussian pulse profiles with a precision down to $\sigma_{\rm DM} \sim 0.001~{\rm pc~cm}^{-3}$, and then apply it to bursts from pulsar B0329+54 and FRB~20180916B. The precision of these DM measurements are sufficient to measure a statistically significant variation in DM over a $\approx 2$ hr span. While this variation could be the result of electron density variations along the line of sight, it is more like that the observed variation is the result of intrinsic frequency-dependent burst structure that can mimic a dispersive delay., Comment: Updated. The package is available on the GitHub page: https://github.com/hsiuhsil/DM-power