Intelligent System for Automated Molecular Patent Infringement Assessment

Automated drug discovery offers significant potential for accelerating the development of novel therapeutics by substituting labor-intensive human workflows with machine-driven processes. However, a critical bottleneck persists in the inability of current automated frameworks to assess whether newly designed molecules infringe upon existing patents, posing significant legal and financial risks. We introduce PatentFinder, a novel tool-enhanced and multi-agent framework that accurately and comprehensively evaluates small molecules for patent infringement. It incorporates both heuristic and model-based tools tailored for decomposed subtasks, featuring: MarkushParser, which is capable of optical chemical structure recognition of molecular and Markush structures, and MarkushMatcher, which enhances large language models' ability to extract substituent groups from molecules accurately. On our benchmark dataset MolPatent-240, PatentFinder outperforms baseline approaches that rely solely on large language models, demonstrating a 13.8\% increase in F1-score and a 12\% rise in accuracy. Experimental results demonstrate that PatentFinder mitigates label bias to produce balanced predictions and autonomously generates detailed, interpretable patent infringement reports. This work not only addresses a pivotal challenge in automated drug discovery but also demonstrates the potential of decomposing complex scientific tasks into manageable subtasks for specialized, tool-augmented agents.

MolParser: End-to-end Visual Recognition of Molecule Structures in the Wild

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.

PCQA: A Strong Baseline for AIGC Quality Assessment Based on Prompt Condition

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.

Large Language Models(LLMs) on Tabular Data: Prediction, Generation, and Understanding -- A Survey

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.

Pruner: An Efficient Cross-Platform Tensor Compiler with Dual Awareness

Tensor program optimization on Deep Learning Accelerators (DLAs) is critical for efficient model deployment. Although search-based Deep Learning Compilers (DLCs) have achieved significant performance gains compared to manual methods, they still suffer from the persistent challenges of low search efficiency and poor cross-platform adaptability. In this paper, we propose $\textbf{Pruner}$, following hardware/software co-design principles to hierarchically boost tensor program optimization. Pruner comprises two primary components: a Parameterized Static Analyzer ($\textbf{PSA}$) and a Pattern-aware Cost Model ($\textbf{PaCM}$). The former serves as a hardware-aware and formulaic performance analysis tool, guiding the pruning of the search space, while the latter enables the performance prediction of tensor programs according to the critical data-flow patterns. Furthermore, to ensure effective cross-platform adaptation, we design a Momentum Transfer Learning ($\textbf{MTL}$) strategy using a Siamese network, which establishes a bidirectional feedback mechanism to improve the robustness of the pre-trained cost model. The extensive experimental results demonstrate the effectiveness and advancement of the proposed Pruner in various tensor program tuning tasks across both online and offline scenarios, with low resource overhead. The code is available at https://github.com/qiaolian9/Pruner.

HR-MultiWOZ: A Task Oriented Dialogue Dataset for HR LLM Agent

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.

Defect Spectrum: A Granular Look of Large-Scale Defect Datasets with Rich Semantics

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.

Soft-tissue Driven Craniomaxillofacial Surgical Planning

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.

Causal Information Bottleneck Boosts Adversarial Robustness of Deep Neural Network

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.

Deep Learning-based Facial Appearance Simulation Driven by Surgically Planned Craniomaxillofacial Bony Movement

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.