Wen Tao

Wanlong Fang, Tianle Zhang, Wen Tao et al.

Understanding modality interaction in multimodal large language models (MLLMs) is central to reliable deployment. We introduce Partial Information Decomposition (PID) as a decision-level framework that separates unique, redundant, and synergistic contributions of sensory and linguistic inputs, beyond representation alignment and outcome-based evaluation. Across vision--language benchmarks, PID reveals recurring modality-use profiles: reasoning and grounding-oriented tasks tend to exhibit high synergy, whereas expert and knowledge-oriented tasks show stronger language-unique reliance. These profiles generalize across model families and predict sensitivity to modality-level interventions. We further extend PID to tri-modal systems with Sensory PID, treating language as a control variable to decompose video--audio information gain. Applied to omni-modal models, Sensory PID reveals a sensory synergy bottleneck dominated by visual information even on audio--visual fusion tasks. Finally, PID-guided reweighting provides initial evidence for improving multimodal reasoning and grounding performance.

Wen Tao, Yiwei Wang, Peng Zhou et al.

Molecule generation requires satisfying multiple chemical and biological constraints while searching a large and structured chemical space. This makes it a non-binary problem, where effective models must identify non-obvious solutions under constraints while maintaining exploration to improve success by escaping local optima. From this perspective, creativity is a functional requirement in molecular generation rather than an aesthetic notion. Large language models (LLMs) can generate molecular representations directly from natural language prompts, but it remains unclear what type of creativity they exhibit in this setting and how it should be evaluated. In this work, we study the creative behavior of LLMs in molecular generation through a systematic empirical evaluation across physicochemical, ADMET, and biological activity tasks. We characterize creativity along two complementary dimensions, convergent creativity and divergent creativity, and analyze how different factors shape these behaviors. Our results indicate that LLMs exhibit distinct patterns of creative behavior in molecule generation, such as an increase in constraint satisfaction when additional constraints are imposed. Overall, our work is the first to reframe the abilities required for molecule generation as creativity, providing a systematic understanding of creativity in LLM-based molecular generation and clarifying the appropriate use of LLMs in molecular discovery pipelines.

Wen Tao, Jing Tang, Alvin Chan et al.

Molecule generation is key to drug discovery and materials science, enabling the design of novel compounds with specific properties. Large language models (LLMs) can learn to perform a wide range of tasks from just a few examples. However, generating valid molecules using representations like SMILES is challenging for LLMs in few-shot settings. In this work, we explore how LLMs can generate 100% valid molecules. We evaluate whether LLMs can use SELFIES, a representation where every string corresponds to a valid molecule, for valid molecule generation but find that LLMs perform worse with SELFIES than with SMILES. We then examine LLMs' ability to correct invalid SMILES and find their capacity limited. Finally, we introduce SmiSelf, a cross-chemical language framework for invalid SMILES correction. SmiSelf converts invalid SMILES to SELFIES using grammatical rules, leveraging SELFIES' mechanisms to correct the invalid SMILES. Experiments show that SmiSelf ensures 100% validity while preserving molecular characteristics and maintaining or even enhancing performance on other metrics. SmiSelf helps expand LLMs' practical applications in biomedicine and is compatible with all SMILES-based generative models. Code is available at https://github.com/wentao228/SmiSelf.

Tengfei Ma, Yujie Chen, Wen Tao et al.

Molecular interaction prediction plays a crucial role in forecasting unknown interactions between molecules, such as drug-target interaction (DTI) and drug-drug interaction (DDI), which are essential in the field of drug discovery and therapeutics. Although previous prediction methods have yielded promising results by leveraging the rich semantics and topological structure of biomedical knowledge graphs (KGs), they have primarily focused on enhancing predictive performance without addressing the presence of inevitable noise and inconsistent semantics. This limitation has hindered the advancement of KG-based prediction methods. To address this limitation, we propose BioKDN (Biomedical Knowledge Graph Denoising Network) for robust molecular interaction prediction. BioKDN refines the reliable structure of local subgraphs by denoising noisy links in a learnable manner, providing a general module for extracting task-relevant interactions. To enhance the reliability of the refined structure, BioKDN maintains consistent and robust semantics by smoothing relations around the target interaction. By maximizing the mutual information between reliable structure and smoothed relations, BioKDN emphasizes informative semantics to enable precise predictions. Experimental results on real-world datasets show that BioKDN surpasses state-of-the-art models in DTI and DDI prediction tasks, confirming the effectiveness and robustness of BioKDN in denoising unreliable interactions within contaminated KGs

Tengfei Ma, Xiang song, Wen Tao et al. · gatech

Knowledge graph completion (KGC) aims to alleviate the inherent incompleteness of knowledge graphs (KGs), which is a critical task for various applications, such as recommendations on the web. Although knowledge graph embedding (KGE) models have demonstrated superior predictive performance on KGC tasks, these models infer missing links in a black-box manner that lacks transparency and accountability, preventing researchers from developing accountable models. Existing KGE-based explanation methods focus on exploring key paths or isolated edges as explanations, which is information-less to reason target prediction. Additionally, the missing ground truth leads to these explanation methods being ineffective in quantitatively evaluating explored explanations. To overcome these limitations, we propose KGExplainer, a model-agnostic method that identifies connected subgraph explanations and distills an evaluator to assess them quantitatively. KGExplainer employs a perturbation-based greedy search algorithm to find key connected subgraphs as explanations within the local structure of target predictions. To evaluate the quality of the explored explanations, KGExplainer distills an evaluator from the target KGE model. By forwarding the explanations to the evaluator, our method can examine the fidelity of them. Extensive experiments on benchmark datasets demonstrate that KGExplainer yields promising improvement and achieves an optimal ratio of 83.3% in human evaluation.

Yuanrui Wang, Cong Han, Yafei Li et al.

Text-to-image generation has greatly advanced content creation, yet accurately rendering visual text remains a key challenge due to blurred glyphs, semantic drift, and limited style control. Existing methods often rely on pre-rendered glyph images as conditions, but these struggle to retain original font styles and color cues, necessitating complex multi-branch designs that increase model overhead and reduce flexibility. To address these issues, we propose a segmentation-guided framework that uses pixel-level visual text masks -- rich in glyph shape, color, and spatial detail -- as unified conditional inputs. Our method introduces two core components: (1) a fine-tuned bilingual segmentation model for precise text mask extraction, and (2) a streamlined diffusion model augmented with adaptive glyph conditioning and a region-specific loss to preserve textual fidelity in both content and style. Our approach achieves state-of-the-art performance on the AnyText benchmark, significantly surpassing prior methods in both Chinese and English settings. To enable more rigorous evaluation, we also introduce two new benchmarks: GlyphMM-benchmark for testing layout and glyph consistency in complex typesetting, and MiniText-benchmark for assessing generation quality in small-scale text regions. Experimental results show that our model outperforms existing methods by a large margin in both scenarios, particularly excelling at small text rendering and complex layout preservation, validating its strong generalization and deployment readiness.

Wenxue Cui, Feng Jiang, Xinwei Gao et al.

Gaussian random matrix (GRM) has been widely used to generate linear measurements in compressed sensing (CS) of natural images. However, there actually exist two disadvantages with GRM in practice. One is that GRM has large memory requirement and high computational complexity, which restrict the applications of CS. Another is that the CS measurements randomly obtained by GRM cannot provide sufficient reconstruction performances. In this paper, a Deep neural network based Sparse Measurement Matrix (DSMM) is learned by the proposed convolutional network to reduce the sampling computational complexity and improve the CS reconstruction performance. Two sub networks are included in the proposed network, which are the sampling sub-network and the reconstruction sub-network. In the sampling sub-network, the sparsity and the normalization are both considered by the limitation of the storage and the computational complexity. In order to improve the CS reconstruction performance, a reconstruction sub-network are introduced to help enhance the sampling sub-network. So by the offline iterative training of the proposed end-to-end network, the DSMM is generated for accurate measurement and excellent reconstruction. Experimental results demonstrate that the proposed DSMM outperforms GRM greatly on representative CS reconstruction methods

Feng Jiang, Wen Tao, Shaohui Liu et al.

Deep learning, e.g., convolutional neural networks (CNNs), has achieved great success in image processing and computer vision especially in high level vision applications such as recognition and understanding. However, it is rarely used to solve low-level vision problems such as image compression studied in this paper. Here, we move forward a step and propose a novel compression framework based on CNNs. To achieve high-quality image compression at low bit rates, two CNNs are seamlessly integrated into an end-to-end compression framework. The first CNN, named compact convolutional neural network (ComCNN), learns an optimal compact representation from an input image, which preserves the structural information and is then encoded using an image codec (e.g., JPEG, JPEG2000 or BPG). The second CNN, named reconstruction convolutional neural network (RecCNN), is used to reconstruct the decoded image with high-quality in the decoding end. To make two CNNs effectively collaborate, we develop a unified end-to-end learning algorithm to simultaneously learn ComCNN and RecCNN, which facilitates the accurate reconstruction of the decoded image using RecCNN. Such a design also makes the proposed compression framework compatible with existing image coding standards. Experimental results validate that the proposed compression framework greatly outperforms several compression frameworks that use existing image coding standards with state-of-the-art deblocking or denoising post-processing methods.