Transformer-Based Approach for Automated Functional Group Replacement in Chemical Compounds

Functional group replacement is a pivotal approach in cheminformatics to enable the design of novel chemical compounds with tailored properties. Traditional methods for functional group removal and replacement often rely on rule-based heuristics, which can be limited in their ability to generate diverse and novel chemical structures. Recently, transformer-based models have shown promise in improving the accuracy and efficiency of molecular transformations, but existing approaches typically focus on single-step modeling, lacking the guarantee of structural similarity. In this work, we seek to advance the state of the art by developing a novel two-stage transformer model for functional group removal and replacement. Unlike one-shot approaches that generate entire molecules in a single pass, our method generates the functional group to be removed and appended sequentially, ensuring strict substructure-level modifications. Using a matched molecular pairs (MMPs) dataset derived from ChEMBL, we trained an encoder-decoder transformer model with SMIRKS-based representations to capture transformation rules effectively. Extensive evaluations demonstrate our method's ability to generate chemically valid transformations, explore diverse chemical spaces, and maintain scalability across varying search sizes.

IGenBench: Benchmarking the Reliability of Text-to-Infographic Generation

Infographics are composite visual artifacts that combine data visualizations with textual and illustrative elements to communicate information. While recent text-to-image (T2I) models can generate aesthetically appealing images, their reliability in generating infographics remains unclear. Generated infographics may appear correct at first glance but contain easily overlooked issues, such as distorted data encoding or incorrect textual content. We present IGENBENCH, the first benchmark for evaluating the reliability of text-to-infographic generation, comprising 600 curated test cases spanning 30 infographic types. We design an automated evaluation framework that decomposes reliability verification into atomic yes/no questions based on a taxonomy of 10 question types. We employ multimodal large language models (MLLMs) to verify each question, yielding question-level accuracy (Q-ACC) and infographic-level accuracy (I-ACC). We comprehensively evaluate 10 state-of-the-art T2I models on IGENBENCH. Our systematic analysis reveals key insights for future model development: (i) a three-tier performance hierarchy with the top model achieving Q-ACC of 0.90 but I-ACC of only 0.49; (ii) data-related dimensions emerging as universal bottlenecks (e.g., Data Completeness: 0.21); and (iii) the challenge of achieving end-to-end correctness across all models. We release IGENBENCH at https://igen-bench.vercel.app/.

RelayGR: Scaling Long-Sequence Generative Recommendation via Cross-Stage Relay-Race Inference

Real-time recommender systems execute multi-stage cascades (retrieval, pre-processing, fine-grained ranking) under strict tail-latency SLOs, leaving only tens of milliseconds for ranking. Generative recommendation (GR) models can improve quality by consuming long user-behavior sequences, but in production their online sequence length is tightly capped by the ranking-stage P99 budget. We observe that the majority of GR tokens encode user behaviors that are independent of the item candidates, suggesting an opportunity to pre-infer a user-behavior prefix once and reuse it during ranking rather than recomputing it on the critical path. Realizing this idea at industrial scale is non-trivial: the prefix cache must survive across multiple pipeline stages before the final ranking instance is determined, the user population implies cache footprints far beyond a single device, and indiscriminate pre-inference would overload shared resources under high QPS. We present RelayGR, a production system that enables in-HBM relay-race inference for GR. RelayGR selectively pre-infers long-term user prefixes, keeps their KV caches resident in HBM over the request lifecycle, and ensures the subsequent ranking can consume them without remote fetches. RelayGR combines three techniques: 1) a sequence-aware trigger that admits only at-risk requests under a bounded cache footprint and pre-inference load, 2) an affinity-aware router that co-locates cache production and consumption by routing both the auxiliary pre-infer signal and the ranking request to the same instance, and 3) a memory-aware expander that uses server-local DRAM to capture short-term cross-request reuse while avoiding redundant reloads. We implement RelayGR on Huawei Ascend NPUs and evaluate it with real queries. Under a fixed P99 SLO, RelayGR supports up to 1.5$\times$ longer sequences and improves SLO-compliant throughput by up to 3.6$\times$.

VIS-Shepherd: Constructing Critic for LLM-based Data Visualization Generation

Data visualization generation using Large Language Models (LLMs) has shown promising results but often produces suboptimal visualizations that require human intervention for improvement. In this work, we introduce VIS-Shepherd, a specialized Multimodal Large Language Model (MLLM)-based critic to evaluate and provide feedback for LLM-generated data visualizations. At the core of our approach is a framework to construct a high-quality visualization critique dataset, where we collect human-created visualization instances, synthesize corresponding LLM-generated instances, and construct high-quality critiques. We conduct both model-based automatic evaluation and human preference studies to evaluate the effectiveness of our approach. Our experiments show that even small (7B parameters) open-source MLLM models achieve substantial performance gains by leveraging our high-quality visualization critique dataset, reaching levels comparable to much larger open-source or even proprietary models. Our work demonstrates significant potential for MLLM-based automated visualization critique and indicates promising directions for enhancing LLM-based data visualization generation. Our project page: https://github.com/bopan3/VIS-Shepherd.

Can Past Experience Accelerate LLM Reasoning?

Allocating more compute to large language models (LLMs) reasoning has generally been demonstrated to improve their effectiveness, but also results in increased inference time. In contrast, humans can perform tasks faster and better with increased experience and exposure. Hence, this paper aims to investigate the question: Can LLMs also become faster at reasoning through recurrent exposure on relevant tasks, and if so, how can it be achieved? To address these questions, we first formalize the problem setting of LLM reasoning speedup systematically in the dimensions of task relevancy and compute budget calculation. We then propose SpeedupLLM, a theoretically guaranteed framework to implement and benchmark such reasoning speedup behaviour based on adaptive compute allocation and memory mechanisms. We further conduct comprehensive experiments to benchmark such behaviour across different question similarity levels, memory methods, and reasoning methods. Results show that LLMs can generally reason faster with past experience, achieving up to a 56% reduction in compute cost when equipped with appropriate memory and reasoning methods.

Exploring Multimodal Prompt for Visualization Authoring with Large Language Models

Recent advances in large language models (LLMs) have shown great potential in automating the process of visualization authoring through simple natural language utterances. However, instructing LLMs using natural language is limited in precision and expressiveness for conveying visualization intent, leading to misinterpretation and time-consuming iterations. To address these limitations, we conduct an empirical study to understand how LLMs interpret ambiguous or incomplete text prompts in the context of visualization authoring, and the conditions making LLMs misinterpret user intent. Informed by the findings, we introduce visual prompts as a complementary input modality to text prompts, which help clarify user intent and improve LLMs' interpretation abilities. To explore the potential of multimodal prompting in visualization authoring, we design VisPilot, which enables users to easily create visualizations using multimodal prompts, including text, sketches, and direct manipulations on existing visualizations. Through two case studies and a controlled user study, we demonstrate that VisPilot provides a more intuitive way to create visualizations without affecting the overall task efficiency compared to text-only prompting approaches. Furthermore, we analyze the impact of text and visual prompts in different visualization tasks. Our findings highlight the importance of multimodal prompting in improving the usability of LLMs for visualization authoring. We discuss design implications for future visualization systems and provide insights into how multimodal prompts can enhance human-AI collaboration in creative visualization tasks. All materials are available at https://OSF.IO/2QRAK.

MEGL: Multimodal Explanation-Guided Learning

Explaining the decision-making processes of Artificial Intelligence (AI) models is crucial for addressing their "black box" nature, particularly in tasks like image classification. Traditional eXplainable AI (XAI) methods typically rely on unimodal explanations, either visual or textual, each with inherent limitations. Visual explanations highlight key regions but often lack rationale, while textual explanations provide context without spatial grounding. Further, both explanation types can be inconsistent or incomplete, limiting their reliability. To address these challenges, we propose a novel Multimodal Explanation-Guided Learning (MEGL) framework that leverages both visual and textual explanations to enhance model interpretability and improve classification performance. Our Saliency-Driven Textual Grounding (SDTG) approach integrates spatial information from visual explanations into textual rationales, providing spatially grounded and contextually rich explanations. Additionally, we introduce Textual Supervision on Visual Explanations to align visual explanations with textual rationales, even in cases where ground truth visual annotations are missing. A Visual Explanation Distribution Consistency loss further reinforces visual coherence by aligning the generated visual explanations with dataset-level patterns, enabling the model to effectively learn from incomplete multimodal supervision. We validate MEGL on two new datasets, Object-ME and Action-ME, for image classification with multimodal explanations. Experimental results demonstrate that MEGL outperforms previous approaches in prediction accuracy and explanation quality across both visual and textual domains. Our code will be made available upon the acceptance of the paper.

TAGExplainer: Narrating Graph Explanations for Text-Attributed Graph Learning Models

Representation learning of Text-Attributed Graphs (TAGs) has garnered significant attention due to its applications in various domains, including recommendation systems and social networks. Despite advancements in TAG learning methodologies, challenges remain in explainability due to the black-box nature of existing TAG representation learning models. This paper presents TAGExplainer, the first method designed to generate natural language explanations for TAG learning. TAGExplainer employs a generative language model that maps input-output pairs to explanations reflecting the model's decision-making process. To address the lack of annotated ground truth explanations in real-world scenarios, we propose first generating pseudo-labels that capture the model's decisions from saliency-based explanations, then the pseudo-label generator is iteratively trained based on three training objectives focusing on faithfulness and brevity via Expert Iteration, to improve the quality of generated pseudo-labels. The high-quality pseudo-labels are finally utilized to train an end-to-end explanation generator model. Extensive experiments are conducted to demonstrate the effectiveness of TAGExplainer in producing faithful and concise natural language explanations.

Costal Cartilage Segmentation with Topology Guided Deformable Mamba: Method and Benchmark

Costal cartilage segmentation is crucial to various medical applications, necessitating precise and reliable techniques due to its complex anatomy and the importance of accurate diagnosis and surgical planning. We propose a novel deep learning-based approach called topology-guided deformable Mamba (TGDM) for costal cartilage segmentation. The TGDM is tailored to capture the intricate long-range costal cartilage relationships. Our method leverages a deformable model that integrates topological priors to enhance the adaptability and accuracy of the segmentation process. Furthermore, we developed a comprehensive benchmark that contains 165 cases for costal cartilage segmentation. This benchmark sets a new standard for evaluating costal cartilage segmentation techniques and provides a valuable resource for future research. Extensive experiments conducted on both in-domain benchmarks and out-of domain test sets demonstrate the superiority of our approach over existing methods, showing significant improvements in segmentation precision and robustness.

TAGA: Text-Attributed Graph Self-Supervised Learning by Synergizing Graph and Text Mutual Transformations

Text-Attributed Graphs (TAGs) enhance graph structures with natural language descriptions, enabling detailed representation of data and their relationships across a broad spectrum of real-world scenarios. Despite the potential for deeper insights, existing TAG representation learning primarily relies on supervised methods, necessitating extensive labeled data and limiting applicability across diverse contexts. This paper introduces a new self-supervised learning framework, Text-And-Graph Multi-View Alignment (TAGA), which overcomes these constraints by integrating TAGs' structural and semantic dimensions. TAGA constructs two complementary views: Text-of-Graph view, which organizes node texts into structured documents based on graph topology, and the Graph-of-Text view, which converts textual nodes and connections into graph data. By aligning representations from both views, TAGA captures joint textual and structural information. In addition, a novel structure-preserving random walk algorithm is proposed for efficient training on large-sized TAGs. Our framework demonstrates strong performance in zero-shot and few-shot scenarios across eight real-world datasets.