Adapting Large Language Models (LLMs) to specialized domains requires high-quality instruction tuning datasets, which are expensive to create through human annotation. Existing data synthesis methods focus on general-purpose tasks and fail to capture domain-specific terminology and reasoning patterns. To address this, we introduce DS²-Instruct, a zero-shot framework that generates domain-specific instruction datasets without human supervision. Our approach first generates task-informed keywords to ensure comprehensive domain coverage. It then creates diverse instructions by pairing these keywords with different cognitive levels from Bloom’s Taxonomy. Finally, it uses self-consistency validation to ensure data quality. We apply this framework to generate datasets across seven challenging domains, such as mathematics, finance, and logical reasoning. Comprehensive evaluation demonstrates that models fine-tuned on our generated data achieve substantial improvements over existing data generation methods.

Automated feature engineering (AutoFE) liberates data scientists from the burden of manual feature construction. The semantic information of datasets contains rich context information for feature engineering but has been underutilized in many existing AutoFE works. We present PromptFE, a novel AutoFE framework that leverages large language models (LLMs) to automatically construct features in a compact string format and generate semantic explanations based on dataset descriptions. By learning the performance of constructed features in context, the LLM iteratively improves feature construction. We demonstrate through experiments on real-world datasets the superior performance of PromptFE over state-of-the-art AutoFE methods. We verify the impact of dataset semantic information and provide comprehensive study on the LLM-based feature construction process.

Estimating task progress requires long-horizon and dynamic reasoning, going beyond static visual perception. Although Vision-Language Models (VLMs) excel at describing what is visible in a single observation, it remains unclear whether they can infer how far a task has progressed from partial information. To study this question, we introduce Progress-Bench, a benchmark with over 3K instances for evaluating progress reasoning from a single observation. We further examine a human-inspired two-stage paradigm that combines episodic retrieval with mental simulation. We instantiate this paradigm through both training-free prompting and a training-based approach using the automatically curated ProgressLM-45K dataset. Experiments on 14 VLMs show that most models struggle with reliable progress estimation, and that training-free reasoning provides only limited and model-dependent benefits. In contrast, the training-based ProgressLM-3B achieves consistent improvements in accuracy, robustness to viewpoint variation, and handling of unanswerable cases, despite its small scale. Additional analyses reveal common failure patterns in existing VLMs and clarify when and why progress reasoning succeeds or fails.

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language and symbolic notations, with emerging extensions to incorporate multi-modal inputs. To advance this emerging field, this survey provides an up-to-date and forward-looking review of the emerging use of LLMs for two central tasks: molecule generation and molecule optimization. We organize our survey around four fundamental challenges that have emerged as critical evaluation dimensions in recent studies: ensuring validity, enhancing synthesizability, achieving precise property control, and maximizing diversity. Based on this, we systematically analyze how current LLM learning paradigms are applied to tackle each challenge, revealing the distinct capabilities and inherent limitations of each approach. In addition, we include the commonly used datasets and evaluation protocols aligned with these challenges. We conclude by discussing future directions, positioning this survey as a resource for researchers working at the intersection of LLMs and molecular science. A continuously updated reading list is available at https://github.com/REAL-Lab-NU/Awesome-LLM-Centric-Molecular-Discovery.

In drug discovery, molecular optimization aims to iteratively refine a lead compound to improve molecular properties while preserving structural similarity to the original molecule. However, each oracle evaluation is expensive, making sample efficiency a key challenge for existing methods under a limited oracle budget. Trial-and-error approaches require many oracle calls, while methods that leverage external knowledge tend to reuse familiar templates and struggle on challenging objectives. A key missing piece is long-term memory that can ground decisions and provide reusable insights for future optimizations. To address this, we present MolMem (Molecular optimization with Memory), a multi-turn agentic reinforcement learning (RL) framework with a dual-memory system. Specifically, MolMem uses Static Exemplar Memory to retrieve relevant exemplars for cold-start grounding, and Evolving Skill Memory to distill successful trajectories into reusable strategies. Built on this memory-augmented formulation, we train the policy with dense step-wise rewards, turning costly rollouts into long-term knowledge that improves future optimization. Extensive experiments show that MolMem achieves 90% success on single-property tasks (1.5× over the best baseline) and 52% on multi-property tasks using only 500 oracle calls. Our code is available at https://github.com/REAL-Lab-NU/MolMem.

To address data locality and privacy restrictions, Federated Learning (FL) has recently been adopted to fine-tune large language models (LLMs), enabling improved performance on various downstream tasks without requiring aggregated data. However, the repeated exchange of model updates in FL can result in prohibitively high communication costs, hindering the distributed learning process. To address this challenge, we propose EcoLoRA, a novel communication-efficient federated fine-tuning framework for LLMs. Leveraging the modular structure, we propose a round-robin segment sharing scheme, where each client uploads only a complementary LoRA segment per round to reduce network bandwidth. It is further combined with adaptive sparsification methods tailored to LoRA’s training dynamics and lossless encoding techniques. We conduct extensive evaluations on both question-answering and value-alignment tasks across multiple datasets and models. The results show that EcoLoRA significantly reduces communication overhead without compromising performance. For instance, it reduces communication time by up to 79% and total training time by up to 65%.

In e-commerce, accurately extracting product attribute values from multimodal data is crucial for improving user experience and operational efficiency of retailers. However, previous approaches to multimodal attribute value extraction often struggle with implicit attribute values embedded in images or text, rely heavily on extensive labeled data, and can easily confuse similar attribute values. To address these issues, we introduce EIVEN, a data- and parameter-efficient generative framework that pioneers the use of multimodal LLM for implicit attribute value extraction. EIVEN leverages the rich inherent knowledge of a pre-trained LLM and vision encoder to reduce reliance on labeled data. We also introduce a novel Learning-by-Comparison technique to reduce model confusion by enforcing attribute value comparison and difference identification. Additionally, we construct initial open-source datasets for multimodal implicit attribute value extraction. Our extensive experiments reveal that EIVEN significantly outperforms existing methods in extracting implicit attribute values while requiring less labeled data.

Textual Attributed Graphs (TAGs) are crucial for modeling complex real-world systems, yet leveraging large language models (LLMs) for TAGs presents unique challenges due to the gap between sequential text processing and graph-structured data. We introduce AskGNN, a novel approach that bridges this gap by leveraging In-Context Learning (ICL) to integrate graph data and task-specific information into LLMs. AskGNN employs a Graph Neural Network (GNN)-powered structure-enhanced retriever to select labeled nodes across graphs, incorporating complex graph structures and their supervision signals. Our learning-to-retrieve algorithm optimizes the retriever to select example nodes that maximize LLM performance on graph. Experiments across three tasks and seven LLMs demonstrate AskGNN’s superior effectiveness in graph task performance, opening new avenues for applying LLMs to graph-structured data without extensive fine-tuning.

The fashion industry is one of the leading domains in the global e-commerce sector, prompting major online retailers to employ recommendation systems for product suggestions and customer convenience. While recommendation systems have been widely studied, most are designed for general e-commerce problems and struggle with the unique challenges of the fashion domain. To address these issues, we propose a sequential fashion recommendation framework that leverages a pre-trained large language model (LLM) enhanced with recommendation-specific prompts. Our framework employs parameter-efficient fine-tuning with extensive fashion data and introduces a novel mix-up-based retrieval technique for translating text into relevant product suggestions. Extensive experiments show our proposed framework significantly enhances fashion recommendation performance.

Large language models have demonstrated great potential to assist programmers in generating code. For such human-AI pair programming scenarios, we empirically demonstrate that while generated code are most often evaluated in terms of their functional correctness (i.e., whether generations pass available unit tests), correctness does not fully capture (e.g., may underestimate) the productivity gains these models may provide. Through a user study with N=49 experienced programmers, we show that while correctness captures high-value generations, programmers still rate code that fails unit tests as valuable if it reduces the overall effort needed to complete a coding task. Finally, we propose a hybrid metric that combines functional correctness and syntactic similarity and show that it achieves a 14% stronger correlation with value and can therefore better represent real-world gains when evaluating and comparing models.

Prior studies in multilingual language modeling (e.g., Cotterell et al., 2018; Mielke et al., 2019) disagree on whether or not inflectional morphology makes languages harder to model. We attempt to resolve the disagreement and extend those studies. We compile a larger corpus of 145 Bible translations in 92 languages and a larger number of typological features.1 We fill in missing typological data for several languages and consider corpus-based measures of morphological complexity in addition to expert-produced typological features. We find that several morphological measures are significantly associated with higher surprisal when LSTM models are trained with BPE-segmented data. We also investigate linguistically motivated subword segmentation strategies like Morfessor and Finite-State Transducers (FSTs) and find that these segmentation strategies yield better performance and reduce the impact of a language’s morphology on language modeling.

Intent classification (IC) and slot filling (SF) are critical building blocks in task-oriented dialogue systems. These two tasks are closely-related and can flourish each other. Since only a few utterances can be utilized for identifying fast-emerging new intents and slots, data scarcity issue often occurs when implementing IC and SF. However, few IC/SF models perform well when the number of training samples per class is quite small. In this paper, we propose a novel explicit-joint and supervised-contrastive learning framework for few-shot intent classification and slot filling. Its highlights are as follows. (i) The model extracts intent and slot representations via bidirectional interactions, and extends prototypical network to achieve explicit-joint learning, which guarantees that IC and SF tasks can mutually reinforce each other. (ii) The model integrates with supervised contrastive learning, which ensures that samples from same class are pulled together and samples from different classes are pushed apart. In addition, the model follows a not common but practical way to construct the episode, which gets rid of the traditional setting with fixed way and shot, and allows for unbalanced datasets. Extensive experiments on three public datasets show that our model can achieve promising performance.

This paper presents a system developed during our participation (team name: scmhl5) in the TRAC-2 Shared Task on aggression identification. In particular, we participated in English Sub-task A on three-class classification (‘Overtly Aggressive’, ‘Covertly Aggressive’ and ‘Non-aggressive’) and English Sub-task B on binary classification for Misogynistic Aggression (‘gendered’ or ‘non-gendered’). For both sub-tasks, our method involves using the pre-trained Bert model for extracting the text of each instance into a 768-dimensional vector of embeddings, and then training an ensemble of classifiers on the embedding features. Our method obtained accuracy of 0.703 and weighted F-measure of 0.664 for Sub-task A, whereas for Sub-task B the accuracy was 0.869 and weighted F-measure was 0.851. In terms of the rankings, the weighted F-measure obtained using our method for Sub-task A is ranked in the 10th out of 16 teams, whereas for Sub-task B the weighted F-measure is ranked in the 8th out of 15 teams.

User intent classification plays a vital role in dialogue systems. Since user intent may frequently change over time in many realistic scenarios, unknown (new) intent detection has become an essential problem, where the study has just begun. This paper proposes a semantic-enhanced Gaussian mixture model (SEG) for unknown intent detection. In particular, we model utterance embeddings with a Gaussian mixture distribution and inject dynamic class semantic information into Gaussian means, which enables learning more class-concentrated embeddings that help to facilitate downstream outlier detection. Coupled with a density-based outlier detection algorithm, SEG achieves competitive results on three real task-oriented dialogue datasets in two languages for unknown intent detection. On top of that, we propose to integrate SEG as an unknown intent identifier into existing generalized zero-shot intent classification models to improve their performance. A case study on a state-of-the-art method, ReCapsNet, shows that SEG can push the classification performance to a significantly higher level.

In this paper, we explore the slot tagging with only a few labeled support sentences (a.k.a. few-shot). Few-shot slot tagging faces a unique challenge compared to the other fewshot classification problems as it calls for modeling the dependencies between labels. But it is hard to apply previously learned label dependencies to an unseen domain, due to the discrepancy of label sets. To tackle this, we introduce a collapsed dependency transfer mechanism into the conditional random field (CRF) to transfer abstract label dependency patterns as transition scores. In the few-shot setting, the emission score of CRF can be calculated as a word’s similarity to the representation of each label. To calculate such similarity, we propose a Label-enhanced Task-Adaptive Projection Network (L-TapNet) based on the state-of-the-art few-shot classification model – TapNet, by leveraging label name semantics in representing labels. Experimental results show that our model significantly outperforms the strongest few-shot learning baseline by 14.64 F1 scores in the one-shot setting.

Intent classification is an important building block of dialogue systems. With the burgeoning of conversational AI, existing systems are not capable of handling numerous fast-emerging intents, which motivates zero-shot intent classification. Nevertheless, research on this problem is still in the incipient stage and few methods are available. A recently proposed zero-shot intent classification method, IntentCapsNet, has been shown to achieve state-of-the-art performance. However, it has two unaddressed limitations: (1) it cannot deal with polysemy when extracting semantic capsules; (2) it hardly recognizes the utterances of unseen intents in the generalized zero-shot intent classification setting. To overcome these limitations, we propose to reconstruct capsule networks for zero-shot intent classification. First, we introduce a dimensional attention mechanism to fight against polysemy. Second, we reconstruct the transformation matrices for unseen intents by utilizing abundant latent information of the labeled utterances, which significantly improves the model generalization ability. Experimental results on two task-oriented dialogue datasets in different languages show that our proposed method outperforms IntentCapsNet and other strong baselines.

Network embedding (NE) is playing a critical role in network analysis, due to its ability to represent vertices with efficient low-dimensional embedding vectors. However, existing NE models aim to learn a fixed context-free embedding for each vertex and neglect the diverse roles when interacting with other vertices. In this paper, we assume that one vertex usually shows different aspects when interacting with different neighbor vertices, and should own different embeddings respectively. Therefore, we present Context-Aware Network Embedding (CANE), a novel NE model to address this issue. CANE learns context-aware embeddings for vertices with mutual attention mechanism and is expected to model the semantic relationships between vertices more precisely. In experiments, we compare our model with existing NE models on three real-world datasets. Experimental results show that CANE achieves significant improvement than state-of-the-art methods on link prediction and comparable performance on vertex classification. The source code and datasets can be obtained from https://github.com/thunlp/CANE.