Meng Jiang

Gang Liu, Tong Zhao, Jiaxin Xu et al.

Rationale is defined as a subset of input features that best explains or supports the prediction by machine learning models. Rationale identification has improved the generalizability and interpretability of neural networks on vision and language data. In graph applications such as molecule and polymer property prediction, identifying representative subgraph structures named as graph rationales plays an essential role in the performance of graph neural networks. Existing graph pooling and/or distribution intervention methods suffer from lack of examples to learn to identify optimal graph rationales. In this work, we introduce a new augmentation operation called environment replacement that automatically creates virtual data examples to improve rationale identification. We propose an efficient framework that performs rationale-environment separation and representation learning on the real and augmented examples in latent spaces to avoid the high complexity of explicit graph decoding and encoding. Comparing against recent techniques, experiments on seven molecular and four polymer real datasets demonstrate the effectiveness and efficiency of the proposed augmentation-based graph rationalization framework.

Yue Huang, Lichao Sun, Haoran Wang et al.

Large language models (LLMs), exemplified by ChatGPT, have gained considerable attention for their excellent natural language processing capabilities. Nonetheless, these LLMs present many challenges, particularly in the realm of trustworthiness. Therefore, ensuring the trustworthiness of LLMs emerges as an important topic. This paper introduces TrustLLM, a comprehensive study of trustworthiness in LLMs, including principles for different dimensions of trustworthiness, established benchmark, evaluation, and analysis of trustworthiness for mainstream LLMs, and discussion of open challenges and future directions. Specifically, we first propose a set of principles for trustworthy LLMs that span eight different dimensions. Based on these principles, we further establish a benchmark across six dimensions including truthfulness, safety, fairness, robustness, privacy, and machine ethics. We then present a study evaluating 16 mainstream LLMs in TrustLLM, consisting of over 30 datasets. Our findings firstly show that in general trustworthiness and utility (i.e., functional effectiveness) are positively related. Secondly, our observations reveal that proprietary LLMs generally outperform most open-source counterparts in terms of trustworthiness, raising concerns about the potential risks of widely accessible open-source LLMs. However, a few open-source LLMs come very close to proprietary ones. Thirdly, it is important to note that some LLMs may be overly calibrated towards exhibiting trustworthiness, to the extent that they compromise their utility by mistakenly treating benign prompts as harmful and consequently not responding. Finally, we emphasize the importance of ensuring transparency not only in the models themselves but also in the technologies that underpin trustworthiness. Knowing the specific trustworthy technologies that have been employed is crucial for analyzing their effectiveness.

Zhihan Zhang, Shiyang Li, Zixuan Zhang et al.

The instruction hierarchy, which establishes a priority order from system messages to user messages, conversation history, and tool outputs, is essential for ensuring consistent and safe behavior in language models (LMs). Despite its importance, this topic receives limited attention, and there is a lack of comprehensive benchmarks for evaluating models' ability to follow the instruction hierarchy. We bridge this gap by introducing IHEval, a novel benchmark comprising 3,538 examples across nine tasks, covering cases where instructions in different priorities either align or conflict. Our evaluation of popular LMs highlights their struggle to recognize instruction priorities. All evaluated models experience a sharp performance decline when facing conflicting instructions, compared to their original instruction-following performance. Moreover, the most competitive open-source model only achieves 48% accuracy in resolving such conflicts. Our results underscore the need for targeted optimization in the future development of LMs.

Gang Liu, Jie Chen, Yihan Zhu et al.

In-context learning allows large models to adapt to new tasks from a few demonstrations, but it has shown limited success in molecular design. Existing databases such as ChEMBL contain molecular properties spanning millions of biological assays, yet labeled data for each property remain scarce. To address this limitation, we introduce demonstration-conditioned diffusion models (DemoDiff), which define task contexts using a small set of molecule-score examples instead of text descriptions. These demonstrations guide a denoising Transformer to generate molecules aligned with target properties. For scalable pretraining, we develop a new molecular tokenizer with Node Pair Encoding that represents molecules at the motif level, requiring 5.5$\times$ fewer nodes. We curate a dataset containing millions of context tasks from multiple sources covering both drugs and materials, and pretrain a 0.7-billion-parameter model on it. Across 33 design tasks in six categories, DemoDiff matches or surpasses language models 100-1000$\times$ larger and achieves an average rank of 3.63 compared to 5.25-10.20 for domain-specific approaches. These results position DemoDiff as a molecular foundation model for in-context molecular design. Our code is available at https://github.com/liugangcode/DemoDiff.

Zheyuan Liu, Guangyao Dou, Zhaoxuan Tan et al.

The rapid advancement of Large Language Models (LLMs) has demonstrated their vast potential across various domains, attributed to their extensive pretraining knowledge and exceptional generalizability. However, LLMs often encounter challenges in generating harmful content when faced with problematic prompts. To address this problem, existing work attempted to implement a gradient ascent based approach to prevent LLMs from producing harmful output. While these methods can be effective, they frequently impact the model utility in responding to normal prompts. To address this gap, we introduce Selective Knowledge negation Unlearning (SKU), a novel unlearning framework for LLMs, designed to eliminate harmful knowledge while preserving utility on normal prompts. Specifically, SKU is consisted of two stages: harmful knowledge acquisition stage and knowledge negation stage. The first stage aims to identify and acquire harmful knowledge within the model, whereas the second is dedicated to remove this knowledge. SKU selectively isolates and removes harmful knowledge in model parameters, ensuring the model's performance remains robust on normal prompts. Our experiments conducted across various LLM architectures demonstrate that SKU identifies a good balance point between removing harmful information and preserving utility.

Qingkai Zeng, Yuyang Bai, Zhaoxuan Tan et al.

Automatic taxonomy induction is crucial for web search, recommendation systems, and question answering. Manual curation of taxonomies is expensive in terms of human effort, making automatic taxonomy construction highly desirable. In this work, we introduce Chain-of-Layer which is an in-context learning framework designed to induct taxonomies from a given set of entities. Chain-of-Layer breaks down the task into selecting relevant candidate entities in each layer and gradually building the taxonomy from top to bottom. To minimize errors, we introduce the Ensemble-based Ranking Filter to reduce the hallucinated content generated at each iteration. Through extensive experiments, we demonstrate that Chain-of-Layer achieves state-of-the-art performance on four real-world benchmarks.

Hy Dang, Tianyi Liu, Zhuofeng Wu et al.

Large language models (LLMs) have demonstrated strong reasoning and tool-use capabilities, yet they often fail in real-world tool-interactions due to incorrect parameterization, poor tool selection, or misinterpretation of user intent. These issues often stem from an incomplete understanding of user goals and inadequate comprehension of tool documentation. While Chain-of-Thought (CoT) prompting has proven effective for enhancing reasoning in general contexts, our analysis reveals that free-form CoT is insufficient and sometimes counterproductive for structured function-calling tasks. To address this, we introduce a curriculum-inspired framework that leverages structured reasoning templates to guide LLMs through more deliberate step-by-step instructions for generating function callings. Experimental results show that our method reduces tool-use errors, achieving 3-12% relative improvements over strong baselines across diverse model series and approaches. Moreover, our framework enhances the robustness, interpretability, and transparency of tool-using agents, advancing the development of more reliable AI assistants for real-world applications.

Gang Liu, Srijit Seal, John Arevalo et al.

Predicting drug efficacy and safety in vivo requires information on biological responses (e.g., cell morphology and gene expression) to small molecule perturbations. However, current molecular representation learning methods do not provide a comprehensive view of cell states under these perturbations and struggle to remove noise, hindering model generalization. We introduce the Information Alignment (InfoAlign) approach to learn molecular representations through the information bottleneck method in cells. We integrate molecules and cellular response data as nodes into a context graph, connecting them with weighted edges based on chemical, biological, and computational criteria. For each molecule in a training batch, InfoAlign optimizes the encoder's latent representation with a minimality objective to discard redundant structural information. A sufficiency objective decodes the representation to align with different feature spaces from the molecule's neighborhood in the context graph. We demonstrate that the proposed sufficiency objective for alignment is tighter than existing encoder-based contrastive methods. Empirically, we validate representations from InfoAlign in two downstream applications: molecular property prediction against up to 27 baseline methods across four datasets, plus zero-shot molecule-morphology matching.

Zhihan Zhang, Tao Ge, Zhenwen Liang et al.

Supervised fine-tuning enhances the problem-solving abilities of language models across various mathematical reasoning tasks. To maximize such benefits, existing research focuses on broadening the training set with various data augmentation techniques, which is effective for standard single-round question-answering settings. Our work introduces a novel technique aimed at cultivating a deeper understanding of the training problems at hand, enhancing performance not only in standard settings but also in more complex scenarios that require reflective thinking. Specifically, we propose reflective augmentation, a method that embeds problem reflection into each training instance. It trains the model to consider alternative perspectives and engage with abstractions and analogies, thereby fostering a thorough comprehension through reflective reasoning. Extensive experiments validate the achievement of our aim, underscoring the unique advantages of our method and its complementary nature relative to existing augmentation techniques.

Zhaoxuan Tan, Zheyuan Liu, Meng Jiang

Personalized large language models (LLMs) aim to tailor interactions, content, and recommendations to individual user preferences. While parameter-efficient fine-tuning (PEFT) methods excel in performance and generalization, they are costly and limit communal benefits when used individually. To this end, we introduce Personalized Pieces (Per-Pcs), a framework that allows users to safely share and assemble personalized PEFT efficiently with collaborative efforts. Per-Pcs involves selecting sharers, breaking their PEFT into pieces, and training gates for each piece. These pieces are added to a pool, from which target users can select and assemble personalized PEFT using their history data. This approach preserves privacy and enables fine-grained user modeling without excessive storage and computation demands. Experimental results show Per-Pcs outperforms non-personalized and PEFT retrieval baselines, offering performance comparable to OPPU with significantly lower resource use across six tasks. Further analysis highlights Per-Pcs's robustness concerning sharer count and selection strategy, pieces sharing ratio, and scalability in computation time and storage space. Per-Pcs's modularity promotes safe sharing, making LLM personalization more efficient, effective, and widely accessible through collaborative efforts.