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.

Learning Robust Anymodal Segmentor with Unimodal and Cross-modal Distillation

Simultaneously using multimodal inputs from multiple sensors to train segmentors is intuitively advantageous but practically challenging. A key challenge is unimodal bias, where multimodal segmentors over rely on certain modalities, causing performance drops when others are missing, common in real world applications. To this end, we develop the first framework for learning robust segmentor that can handle any combinations of visual modalities. Specifically, we first introduce a parallel multimodal learning strategy for learning a strong teacher. The cross-modal and unimodal distillation is then achieved in the multi scale representation space by transferring the feature level knowledge from multimodal to anymodal segmentors, aiming at addressing the unimodal bias and avoiding over-reliance on specific modalities. Moreover, a prediction level modality agnostic semantic distillation is proposed to achieve semantic knowledge transferring for segmentation. Extensive experiments on both synthetic and real-world multi-sensor benchmarks demonstrate that our method achieves superior performance.

SAVEn-Vid: Synergistic Audio-Visual Integration for Enhanced Understanding in Long Video Context

Endeavors have been made to explore Large Language Models for video analysis (Video-LLMs), particularly in understanding and interpreting long videos. However, existing Video-LLMs still face challenges in effectively integrating the rich and diverse audio-visual information inherent in long videos, which is crucial for comprehensive understanding. This raises the question: how can we leverage embedded audio-visual information to enhance long video understanding? Therefore, (i) we introduce SAVEn-Vid, the first-ever long audio-visual video dataset comprising over 58k audio-visual instructions. (ii) From the model perspective, we propose a time-aware Audio-Visual Large Language Model (AV-LLM), SAVEnVideo, fine-tuned on SAVEn-Vid. (iii) Besides, we present AVBench, a benchmark containing 2,500 QAs designed to evaluate models on enhanced audio-visual comprehension tasks within long video, challenging their ability to handle intricate audio-visual interactions. Experiments on AVBench reveal the limitations of current AV-LLMs. Experiments also demonstrate that SAVEnVideo outperforms the best Video-LLM by 3.61% on the zero-shot long video task (Video-MME) and surpasses the leading audio-visual LLM by 1.29% on the zero-shot audio-visual task (Music-AVQA). Consequently, at the 7B parameter scale, SAVEnVideo can achieve state-of-the-art performance. Our dataset and code will be released at https://ljungang.github.io/SAVEn-Vid/ upon acceptance.

ICT: Image-Object Cross-Level Trusted Intervention for Mitigating Object Hallucination in Large Vision-Language Models

Despite the recent breakthroughs achieved by Large Vision Language Models (LVLMs) in understanding and responding to complex visual-textual contexts, their inherent hallucination tendencies limit their practical application in real-world scenarios that demand high levels of precision. Existing methods typically either fine-tune the LVLMs using additional data, which incurs extra costs in manual annotation and computational resources or perform comparisons at the decoding stage, which may eliminate useful language priors for reasoning while introducing inference time overhead. Therefore, we propose ICT, a lightweight, training-free method that calculates an intervention direction to shift the model's focus towards different levels of visual information, enhancing its attention to high-level and fine-grained visual details. During the forward pass stage, the intervention is applied to the attention heads that encode the overall image information and the fine-grained object details, effectively mitigating the phenomenon of overly language priors, and thereby alleviating hallucinations. Extensive experiments demonstrate that ICT achieves strong performance with a small amount of data and generalizes well across different datasets and models. Our code will be public.

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.

Multi-Stage Vision Token Dropping: Towards Efficient Multimodal Large Language Model

The vision tokens in multimodal large language models usually exhibit significant spatial and temporal redundancy and take up most of the input tokens, which harms their inference efficiency. To solve this problem, some recent works were introduced to drop the unimportant tokens during inference where the importance of each token is decided only by the information in either the vision encoding stage or the prefilling stage. In this paper, we propose Multi-stage Token Dropping (MustDrop) to measure the importance of each token from the whole lifecycle, including the vision encoding stage, prefilling stage, and decoding stage. Concretely, in the visual encoding stage, MustDrop merges spatially adjacent tokens with high similarity, and establishes a key token set to retain the most vision-critical tokens, preventing them from being discarded in later stages. In the prefilling stage, MustDrop further compresses vision tokens by the guidance of text semantics, with a dual-attention filtering strategy. In the decoding stage, an output-aware cache policy is proposed to further reduce the size of the KV cache. By leveraging tailored strategies in the multi-stage process, MustDrop can more precisely recognize the important and redundant tokens, thus achieving an optimal balance between performance and efficiency. For instance, MustDrop reduces about 88.5\% FLOPs on LLaVA with a compression ratio of 92.2\% while maintaining comparable accuracy. Our codes are available at \url{https://github.com/liuting20/MustDrop}.

Deep Learning Accelerated Quantum Transport Simulations in Nanoelectronics: From Break Junctions to Field-Effect Transistors

Quantum transport calculations are essential for understanding and designing nanoelectronic devices, yet the trade-off between accuracy and computational efficiency has long limited their practical applications. We present a general framework that combines the deep learning tight-binding Hamiltonian (DeePTB) approach with the non-equilibrium Green's Function (NEGF) method, enabling efficient quantum transport calculations while maintaining first-principles accuracy. We demonstrate the capabilities of the DeePTB-NEGF framework through two representative applications: comprehensive simulation of break junction systems, where conductance histograms show good agreement with experimental measurements in both metallic contact and single-molecule junction cases; and simulation of carbon nanotube field effect transistors through self-consistent NEGF-Poisson calculations, capturing essential physics including the electrostatic potential and transfer characteristic curves under finite bias conditions. This framework bridges the gap between first-principles accuracy and computational efficiency, providing a powerful tool for high-throughput quantum transport simulations across different scales in nanoelectronics.

Gnothi Seauton: Empowering Faithful Self-Interpretability in Black-Box Models

The debate between self-interpretable models and post-hoc explanations for black-box models is central to Explainable AI (XAI). Self-interpretable models, such as concept-based networks, offer insights by connecting decisions to human-understandable concepts but often struggle with performance and scalability. Conversely, post-hoc methods like Shapley values, while theoretically robust, are computationally expensive and resource-intensive. To bridge the gap between these two lines of research, we propose a novel method that combines their strengths, providing theoretically guaranteed self-interpretability for black-box models without compromising prediction accuracy. Specifically, we introduce a parameter-efficient pipeline, *AutoGnothi*, which integrates a small side network into the black-box model, allowing it to generate Shapley value explanations without changing the original network parameters. This side-tuning approach significantly reduces memory, training, and inference costs, outperforming traditional parameter-efficient methods, where full fine-tuning serves as the optimal baseline. *AutoGnothi* enables the black-box model to predict and explain its predictions with minimal overhead. Extensive experiments show that *AutoGnothi* offers accurate explanations for both vision and language tasks, delivering superior computational efficiency with comparable interpretability.

REEF: Representation Encoding Fingerprints for Large Language Models

Protecting the intellectual property of open-source Large Language Models (LLMs) is very important, because training LLMs costs extensive computational resources and data. Therefore, model owners and third parties need to identify whether a suspect model is a subsequent development of the victim model. To this end, we propose a training-free REEF to identify the relationship between the suspect and victim models from the perspective of LLMs' feature representations. Specifically, REEF computes and compares the centered kernel alignment similarity between the representations of a suspect model and a victim model on the same samples. This training-free REEF does not impair the model's general capabilities and is robust to sequential fine-tuning, pruning, model merging, and permutations. In this way, REEF provides a simple and effective way for third parties and models' owners to protect LLMs' intellectual property together. The code is available at https://github.com/tmylla/REEF.

Accelerating Diffusion Transformers with Token-wise Feature Caching

Diffusion transformers have shown significant effectiveness in both image and video synthesis at the expense of huge computation costs. To address this problem, feature caching methods have been introduced to accelerate diffusion transformers by caching the features in previous timesteps and reusing them in the following timesteps. However, previous caching methods ignore that different tokens exhibit different sensitivities to feature caching, and feature caching on some tokens may lead to 10$\times$ more destruction to the overall generation quality compared with other tokens. In this paper, we introduce token-wise feature caching, allowing us to adaptively select the most suitable tokens for caching, and further enable us to apply different caching ratios to neural layers in different types and depths. Extensive experiments on PixArt-$\alpha$, OpenSora, and DiT demonstrate our effectiveness in both image and video generation with no requirements for training. For instance, 2.36$\times$ and 1.93$\times$ acceleration are achieved on OpenSora and PixArt-$\alpha$ with almost no drop in generation quality.