Enhancing Molecular Property Predictions by Learning from Bond Modelling and Interactions

Molecule representation learning is crucial for understanding and predicting molecular properties. However, conventional atom-centric models, which treat chemical bonds merely as pairwise interactions, often overlook complex bond-level phenomena like resonance and stereoselectivity. This oversight limits their predictive accuracy for nuanced chemical behaviors. To address this limitation, we introduce \textbf{DeMol}, a dual-graph framework whose architecture is motivated by a rigorous information-theoretic analysis demonstrating the information gain from a bond-centric perspective. DeMol explicitly models molecules through parallel atom-centric and bond-centric channels. These are synergistically fused by multi-scale Double-Helix Blocks designed to learn intricate atom-atom, atom-bond, and bond-bond interactions. The framework's geometric consistency is further enhanced by a regularization term based on covalent radii to enforce chemically plausible structures. Comprehensive evaluations on diverse benchmarks, including PCQM4Mv2, OC20 IS2RE, QM9, and MoleculeNet, show that DeMol establishes a new state-of-the-art, outperforming existing methods. These results confirm the superiority of explicitly modelling bond information and interactions, paving the way for more robust and accurate molecular machine learning.

SUPERGLASSES: Benchmarking Vision Language Models as Intelligent Agents for AI Smart Glasses

The rapid advancement of AI-powered smart glasses, one of the hottest wearable devices, has unlocked new frontiers for multimodal interaction, with Visual Question Answering (VQA) over external knowledge sources emerging as a core application. Existing Vision Language Models (VLMs) adapted to smart glasses are typically trained and evaluated on traditional multimodal datasets; however, these datasets lack the variety and realism needed to reflect smart glasses usage scenarios and diverge from their specific challenges, where accurately identifying the object of interest must precede any external knowledge retrieval. To bridge this gap, we introduce SUPERGLASSES, the first comprehensive VQA benchmark built on real-world data entirely collected by smart glasses devices. SUPERGLASSES comprises 2,422 egocentric image-question pairs spanning 14 image domains and 8 query categories, enriched with full search trajectories and reasoning annotations. We evaluate 26 representative VLMs on this benchmark, revealing significant performance gaps. To address the limitations of existing models, we further propose SUPERLENS, a multimodal smart glasses agent that enables retrieval-augmented answer generation by integrating automatic object detection, query decoupling, and multimodal web search. Our agent achieves state-of-the-art performance, surpassing GPT-4o by 2.19 percent, and highlights the need for task-specific solutions in smart glasses VQA scenarios.

Cognitive Chunking for Soft Prompts: Accelerating Compressor Learning via Block-wise Causal Masking

Providing extensive context via prompting is vital for leveraging the capabilities of Large Language Models (LLMs). However, lengthy contexts significantly increase inference latency, as the computational cost of self-attention grows quadratically with sequence length. To mitigate this issue, context compression-particularly soft prompt compressio-has emerged as a widely studied solution, which converts long contexts into shorter memory embeddings via a trained compressor. Existing methods typically compress the entire context indiscriminately into a set of memory tokens, requiring the compressor to capture global dependencies and necessitating extensive pre-training data to learn effective patterns. Inspired by the chunking mechanism in human working memory and empirical observations of the spatial specialization of memory embeddings relative to original tokens, we propose Parallelized Iterative Compression (PIC). By simply modifying the Transformer's attention mask, PIC explicitly restricts the receptive field of memory tokens to sequential local chunks, thereby lowering the difficulty of compressor training. Experiments across multiple downstream tasks demonstrate that PIC consistently outperforms competitive baselines, with superiority being particularly pronounced in high compression scenarios (e.g., achieving relative improvements of 29.8\% in F1 score and 40.7\% in EM score on QA tasks at the $64\times$ compression ratio). Furthermore, PIC significantly expedites the training process. Specifically, when training the 16$\times$ compressor, it surpasses the peak performance of the competitive baseline while effectively reducing the training time by approximately 40\%.

Generalized Optimal Classification Trees: A Mixed-Integer Programming Approach

Global optimization of decision trees is a long-standing challenge in combinatorial optimization, yet such models play an important role in interpretable machine learning. Although the problem has been investigated for several decades, only recent advances in discrete optimization have enabled practical algorithms for solving optimal classification tree problems on real-world datasets. Mixed-integer programming (MIP) offers a high degree of modeling flexibility, and we therefore propose a MIP-based framework for learning optimal classification trees under nonlinear performance metrics, such as the F1-score, that explicitly addresses class imbalance. To improve scalability, we develop problem-specific acceleration techniques, including a tailored branch-and-cut algorithm, an instance-reduction scheme, and warm-start strategies. We evaluate the proposed approach on 50 benchmark datasets. The computational results show that the framework can efficiently optimize nonlinear metrics while achieving strong predictive performance and reduced solution times compared with existing methods.

Double-Calibration: Towards Trustworthy LLMs via Calibrating Knowledge and Reasoning Confidence

Trustworthy reasoning in Large Language Models (LLMs) is challenged by their propensity for hallucination. While augmenting LLMs with Knowledge Graphs (KGs) improves factual accuracy, existing KG-augmented methods fail to quantify epistemic uncertainty in both the retrieved evidence and LLMs' reasoning. To bridge this gap, we introduce DoublyCal, a framework built on a novel double-calibration principle. DoublyCal employs a lightweight proxy model to first generate KG evidence alongside a calibrated evidence confidence. This calibrated supporting evidence then guides a black-box LLM, yielding final predictions that are not only more accurate but also well-calibrated, with confidence scores traceable to the uncertainty of the supporting evidence. Experiments on knowledge-intensive benchmarks show that DoublyCal significantly improves both the accuracy and confidence calibration of black-box LLMs with low token cost.

HD-Prot: A Protein Language Model for Joint Sequence-Structure Modeling with Continuous Structure Tokens

Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key remaining challenge, however, is how to effectively integrate continuous structural knowledge into pLMs. Current methods often discretize protein structures to accommodate the language modeling framework, which inevitably results in the loss of fine-grained information and limits the performance potential of multimodal pLMs. In this paper, we argue that such concerns can be circumvented: a sequence-based pLM can be extended to incorporate the structure modality through continuous tokens, i.e., high-fidelity protein structure latents that avoid vector quantization. Specifically, we propose a hybrid diffusion protein language model, HD-Prot, which embeds a continuous-valued diffusion head atop a discrete pLM, enabling seamless operation with both discrete and continuous tokens for joint sequence-structure modeling. It captures inter-token dependencies across modalities through a unified absorbing diffusion process, and estimates per-token distributions via categorical prediction for sequences and continuous diffusion for structures. Extensive empirical results show that HD-Prot achieves competitive performance in unconditional sequence-structure co-generation, motif-scaffolding, protein structure prediction, and inverse folding tasks, performing on par with state-of-the-art multimodal pLMs despite being developed under limited computational resources. It highlights the viability of simultaneously estimating categorical and continuous distributions within a unified language model architecture, offering a promising alternative direction for multimodal pLMs.

HV-Attack: Hierarchical Visual Attack for Multimodal Retrieval Augmented Generation

Advanced multimodal Retrieval-Augmented Generation (MRAG) techniques have been widely applied to enhance the capabilities of Large Multimodal Models (LMMs), but they also bring along novel safety issues. Existing adversarial research has revealed the vulnerability of MRAG systems to knowledge poisoning attacks, which fool the retriever into recalling injected poisoned contents. However, our work considers a different setting: visual attack of MRAG by solely adding imperceptible perturbations at the image inputs of users, without manipulating any other components. This is challenging due to the robustness of fine-tuned retrievers and large-scale generators, and the effect of visual perturbation may be further weakened by propagation through the RAG chain. We propose a novel Hierarchical Visual Attack that misaligns and disrupts the two inputs (the multimodal query and the augmented knowledge) of MRAG's generator to confuse its generation. We further design a hierarchical two-stage strategy to obtain misaligned augmented knowledge. We disrupt the image input of the retriever to make it recall irrelevant knowledge from the original database, by optimizing the perturbation which first breaks the cross-modal alignment and then disrupts the multimodal semantic alignment. We conduct extensive experiments on two widely-used MRAG datasets: OK-VQA and InfoSeek. We use CLIP-based retrievers and two LMMs BLIP-2 and LLaVA as generators. Results demonstrate the effectiveness of our visual attack on MRAG through the significant decrease in both retrieval and generation performance.

WebRec: Enhancing LLM-based Recommendations with Attention-guided RAG from Web

Recommender systems play a vital role in alleviating information overload and enriching users' online experience. In the era of large language models (LLMs), LLM-based recommender systems have emerged as a prevalent paradigm for advancing personalized recommendations. Recently, retrieval-augmented generation (RAG) has drawn growing interest to facilitate the recommendation capability of LLMs, incorporating useful information retrieved from external knowledge bases. However, as a rich source of up-to-date information, the web remains under-explored by existing RAG-based recommendations. In particular, unique challenges are posed from two perspectives: one is to generate effective queries for web retrieval, considering the inherent knowledge gap between web search and recommendations; another challenge lies in harnessing online websites that contain substantial noisy content. To tackle these limitations, we propose WebRec, a novel web-based RAG framework, which takes advantage of the reasoning capability of LLMs to interpret recommendation tasks into queries of user preferences that cater to web retrieval. Moreover, given noisy web-retrieved information, where relevant pieces of evidence are scattered far apart, an insightful MP-Head is designed to enhance LLM attentions between distant tokens of relevant information via message passing. Extensive experiments have been conducted to demonstrate the effectiveness of our proposed web-based RAG methods in recommendation scenarios.

Continuous-time Discrete-space Diffusion Model for Recommendation

In the era of information explosion, Recommender Systems (RS) are essential for alleviating information overload and providing personalized user experiences. Recent advances in diffusion-based generative recommenders have shown promise in capturing the dynamic nature of user preferences. These approaches explore a broader range of user interests by progressively perturbing the distribution of user-item interactions and recovering potential preferences from noise, enabling nuanced behavioral understanding. However, existing diffusion-based approaches predominantly operate in continuous space through encoded graph-based historical interactions, which may compromise potential information loss and suffer from computational inefficiency. As such, we propose CDRec, a novel Continuous-time Discrete-space Diffusion Recommendation framework, which models user behavior patterns through discrete diffusion on historical interactions over continuous time. The discrete diffusion algorithm operates via discrete element operations (e.g., masking) while incorporating domain knowledge through transition matrices, producing more meaningful diffusion trajectories. Furthermore, the continuous-time formulation enables flexible adaptive sampling. To better adapt discrete diffusion models to recommendations, CDRec introduces: (1) a novel popularity-aware noise schedule that generates semantically meaningful diffusion trajectories, and (2) an efficient training framework combining consistency parameterization for fast sampling and a contrastive learning objective guided by multi-hop collaborative signals for personalized recommendation. Extensive experiments on real-world datasets demonstrate CDRec's superior performance in both recommendation accuracy and computational efficiency.

Rethinking Domain-Specific LLM Benchmark Construction: A Comprehensiveness-Compactness Approach

Numerous benchmarks have been built to evaluate the domain-specific abilities of large language models (LLMs), highlighting the need for effective and efficient benchmark construction. Existing domain-specific benchmarks primarily focus on the scaling law, relying on massive corpora for supervised fine-tuning or generating extensive question sets for broad coverage. However, the impact of corpus and question-answer (QA) set design on the precision and recall of domain-specific LLMs remains unexplored. In this paper, we address this gap and demonstrate that the scaling law is not always the optimal principle for benchmark construction in specific domains. Instead, we propose Comp-Comp, an iterative benchmarking framework based on a comprehensiveness-compactness principle. Here, comprehensiveness ensures semantic recall of the domain, while compactness enhances precision, guiding both corpus and QA set construction. To validate our framework, we conducted a case study in a well-renowned university, resulting in the creation of XUBench, a large-scale and comprehensive closed-domain benchmark. Although we use the academic domain as the case in this work, our Comp-Comp framework is designed to be extensible beyond academia, providing valuable insights for benchmark construction across various domains.