Ming Zhang

Fang Sun, Zhihao Zhan, Hongyu Guo et al.

Designing molecules that bind to specific target proteins is a fundamental task in drug discovery. Recent models leverage geometric constraints to generate ligand molecules that bind cohesively with specific protein pockets. However, these models cannot effectively generate 3D molecules with 2D skeletal curtailments and property constraints, which are pivotal to drug potency and development. To tackle this challenge, we propose GraphVF, a variational flow-based framework that combines 2D topology and 3D geometry, for controllable generation of binding 3D molecules. Empirically, our method achieves state-of-the-art binding affinity and realistic sub-structural layouts for protein-specific generation. In particular, GraphVF represents the first controllable geometry-aware, protein-specific molecule generation method, which can generate binding 3D molecules with tailored sub-structures and physio-chemical properties. Our code is available at https://github.com/Franco-Solis/GraphVF-code.

Jiewen Xiao, Wenbin Liao, Ming Zhang et al.

Molecular and morphological characters, as important parts of biological taxonomy, are contradictory but need to be integrated. Organism's image recognition and bioinformatics are emerging and hot problems nowadays but with a gap between them. In this work, a multi-branching recognition framework mediated by genetic information bridges this barrier, which establishes the link between macro-morphology and micro-molecular information of mushrooms. The novel multi-perspective structure is proposed to fuse the feature images from three branching models, which significantly improves the accuracy of recognition by about 10% and up to more than 90%. Further, genetic information is implemented to the mushroom image recognition task by using genetic distance embeddings as the representation space for predicting image distance and species identification. Semantic overfitting of traditional classification tasks and the granularity of fine-grained image recognition are also discussed in depth for the first time. The generalizability of the model was investigated in fine-grained scenarios using zero-shot learning tasks, which could predict the taxonomic and evolutionary information of unseen samples. We presented the first method to map images to DNA, namely used an encoder mapping image to genetic distances, and then decoded DNA through a pre-trained decoder, where the total test accuracy on 37 species for DNA prediction is 87.45%. This study creates a novel recognition framework by systematically studying the mushroom image recognition problem, bridging the gap between macroscopic biological information and microscopic molecular information, which will provide a new reference for intelligent biometrics in the future.

Xiaoran Fan, Tao Ji, Changhao Jiang et al.

Current large vision-language models (VLMs) often encounter challenges such as insufficient capabilities of a single visual component and excessively long visual tokens. These issues can limit the model's effectiveness in accurately interpreting complex visual information and over-lengthy contextual information. Addressing these challenges is crucial for enhancing the performance and applicability of VLMs. This paper proposes the use of ensemble experts technique to synergizes the capabilities of individual visual encoders, including those skilled in image-text matching, OCR, image segmentation, etc. This technique introduces a fusion network to unify the processing of outputs from different visual experts, while bridging the gap between image encoders and pre-trained LLMs. In addition, we explore different positional encoding schemes to alleviate the waste of positional encoding caused by lengthy image feature sequences, effectively addressing the issue of position overflow and length limitations. For instance, in our implementation, this technique significantly reduces the positional occupancy in models like SAM, from a substantial 4096 to a more efficient and manageable 64 or even down to 1. Experimental results demonstrate that VLMs with multiple experts exhibit consistently superior performance over isolated visual encoders and mark a significant performance boost as more experts are integrated. We have open-sourced the training code used in this report. All of these resources can be found on our project website.

Yifan Shen, Zihan Zhao, Xiao Xue et al.

With the rise of service computing, cloud computing, and IoT, service ecosystems are becoming increasingly complex. The intricate interactions among intelligent agents make abnormal emergence analysis challenging, as traditional causal methods focus on individual trajectories. Large language models offer new possibilities for Agent-Based Modeling (ABM) through Chain-of-Thought (CoT) reasoning to reveal agent intentions. However, existing approaches remain limited to microscopic and static analysis. This paper introduces a framework: Emergence Analysis based on Multi-Agent Intention (EAMI), which enables dynamic and interpretable emergence analysis. EAMI first employs a dual-perspective thought track mechanism, where an Inspector Agent and an Analysis Agent extract agent intentions under bounded and perfect rationality. Then, k-means clustering identifies phase transition points in group intentions, followed by a Intention Temporal Emergence diagram for dynamic analysis. The experiments validate EAMI in complex online-to-offline (O2O) service system and the Stanford AI Town experiment, with ablation studies confirming its effectiveness, generalizability, and efficiency. This framework provides a novel paradigm for abnormal emergence and causal analysis in service ecosystems. The code is available at https://anonymous.4open.science/r/EAMI-B085.

Zequn Liu, Shukai Wang, Yiyang Gu et al.

Precisely defining the terminology is the first step in scientific communication. Developing neural text generation models for definition generation can circumvent the labor-intensity curation, further accelerating scientific discovery. Unfortunately, the lack of large-scale terminology definition dataset hinders the process toward definition generation. In this paper, we present a large-scale terminology definition dataset Graphine covering 2,010,648 terminology definition pairs, spanning 227 biomedical subdisciplines. Terminologies in each subdiscipline further form a directed acyclic graph, opening up new avenues for developing graph-aware text generation models. We then proposed a novel graph-aware definition generation model Graphex that integrates transformer with graph neural network. Our model outperforms existing text generation models by exploiting the graph structure of terminologies. We further demonstrated how Graphine can be used to evaluate pretrained language models, compare graph representation learning methods and predict sentence granularity. We envision Graphine to be a unique resource for definition generation and many other NLP tasks in biomedicine.

Yicheng Wu, Chengwei Pan, Shuqi Wang et al.

Analyzing the morphological attributes of blood vessels plays a critical role in the computer-aided diagnosis of many cardiovascular and ophthalmologic diseases. Although being extensively studied, segmentation of blood vessels, particularly thin vessels and capillaries, remains challenging mainly due to the lack of an effective interaction between local and global features. In this paper, we propose a novel deep learning model called PC-Net to segment retinal vessels and major arteries in 2D fundus image and 3D computed tomography angiography (CTA) scans, respectively. In PC-Net, the pyramid squeeze-and-excitation (PSE) module introduces spatial information to each convolutional block, boosting its ability to extract more effective multi-scale features, and the coarse-to-fine (CF) module replaces the conventional decoder to enhance the details of thin vessels and process hard-to-classify pixels again. We evaluated our PC-Net on the Digital Retinal Images for Vessel Extraction (DRIVE) database and an in-house 3D major artery (3MA) database against several recent methods. Our results not only demonstrate the effectiveness of the proposed PSE module and CF module, but also suggest that our proposed PC-Net sets new state of the art in the segmentation of retinal vessels (AUC: 98.31%) and major arteries (AUC: 98.35%) on both databases, respectively.

Chence Shi, Minkai Xu, Zhaocheng Zhu et al.

Molecular graph generation is a fundamental problem for drug discovery and has been attracting growing attention. The problem is challenging since it requires not only generating chemically valid molecular structures but also optimizing their chemical properties in the meantime. Inspired by the recent progress in deep generative models, in this paper we propose a flow-based autoregressive model for graph generation called GraphAF. GraphAF combines the advantages of both autoregressive and flow-based approaches and enjoys: (1) high model flexibility for data density estimation; (2) efficient parallel computation for training; (3) an iterative sampling process, which allows leveraging chemical domain knowledge for valency checking. Experimental results show that GraphAF is able to generate 68% chemically valid molecules even without chemical knowledge rules and 100% valid molecules with chemical rules. The training process of GraphAF is two times faster than the existing state-of-the-art approach GCPN. After fine-tuning the model for goal-directed property optimization with reinforcement learning, GraphAF achieves state-of-the-art performance on both chemical property optimization and constrained property optimization.