Molecule discovery is a pivotal research field, impacting everything from medicine to materials. Recently, Large Language Models (LLMs) have been widely adopted in molecular understanding and generation, serving as a bridge between the molecular space and the natural language space, yet the alignment between molecules and their corresponding captions remains a significant challenge. Previous endeavors typically treat molecules as monolithic inputs, lacking an intermediate reasoning process and sacrificing explainability. In this work, we define fine-grained alignments as the precise correspondence between a molecule's sub-structures and the textual phrases that explain their properties. These alignments are crucial for LLMs to understand molecules in a more accurate and explainable manner. Normally, such fine-grained alignments require expert annotation, which is both costly and time-consuming. To allow LLMs to automatically label and learn the fine-grained alignments, we propose MolReFlect, a novel teacher-student framework, where a teacher LLM first generates and refines mappings between caption phrases and SMILES substructures and then explicitly teaches these detailed alignments to a student LLM. Experimental results demonstrate that MolReFlect enables LLMs to significantly outperform previous baselines, achieving the state-of-the-art performance in the molecule-caption translation task. Our codes are available via: https://github.com/phenixace/MolReFlect.

Vision-language models (VLMs) have shown remarkable advancements in multimodal reasoning tasks. However, they still often generate inaccurate or irrelevant responses due to issues like hallucinated image understandings or unrefined reasoning paths. To address these challenges, we introduce Critic-V, a novel framework inspired by the Actor-Critic paradigm to boost the reasoning capability of VLMs. This framework decouples the reasoning process and critic process by integrating two independent components: the Reasoner, which generates reasoning paths based on visual and textual inputs, and the Critic, which provides constructive critique to refine these paths. In this approach, the Reasoner generates reasoning responses according to text prompts, which can evolve iteratively as a policy based on feedback from the Critic. This interaction process was theoretically driven by a reinforcement learning framework where the Critic offers natural language critiques instead of scalar rewards, enabling more nuanced feedback to boost the Reasoner’s capability on complex reasoning tasks. The Critic model is trained using Direct Preference Optimization (DPO), leveraging a preference dataset of critiques ranked by Rule-based Reward (RBR) to enhance its critic capabilities. Evaluation results show that the Critic-V framework significantly outperforms existing methods, including GPT-4V, on 5 out of 8 benchmarks, especially regarding reasoning accuracy and efficiency. Combining a dynamic text-based policy for the Reasoner and constructive feedback from the preference-optimized Critic enables a more reliable and context-sensitive multimodal reasoning process. Our approach provides a promising solution to enhance the reliability of VLMs, improving their performance in real-world reasoning-heavy multimodal applications such as autonomous driving and embodied intelligence. Our data and code are released at https://github.com/kyrieLei/Critic-V.

Di Zhang, Jianbo Wu, Jingdi Lei, Tong Che, Jiatong Li, Tong Xie, Xiaoshui Huang, Shufei Zhang, Marco Pavone, Yuqiang Li, Wanli Ouyang, Dongzhan Zhou. Proceedings of the 2025 Conference of the Nations of the Americas Chapter of the Association for Computational Linguistics: Human Language Technologies (Volume 1: Long Papers). 2025.

Large Language Models (LLMs) have demonstrated exceptional performance in biochemical tasks, especially the molecule caption translation task, which aims to bridge the gap between molecules and natural language texts. However, previous methods in adapting LLMs to the molecule-caption translation task required extra domain-specific pre-training stages, suffered weak alignment between molecular and textual spaces, or imposed stringent demands on the scale of LLMs. To resolve the challenges, we propose In-Context Molecule Adaptation (ICMA), as a new paradigm allowing LLMs to learn the molecule-text alignment from context examples via In-Context Molecule Tuning. Specifically, ICMA incorporates the following three stages: Hybrid Context Retrieval, Post-retrieval Re-ranking, and In-context Molecule Tuning. Initially, Hybrid Context Retrieval utilizes BM25 Caption Retrieval and Molecule Graph Retrieval to retrieve similar informative context examples. Additionally, Post-retrieval Re-ranking is composed of Sequence Reversal and Random Walk selection to further improve the quality of retrieval results. Finally, In-Context Molecule Tuning unlocks the in-context learning and reasoning capability of LLMs with the retrieved examples and adapts the parameters of LLMs for better alignment between molecules and texts. Experimental results demonstrate that ICMA can empower LLMs to achieve state-of-the-art or comparable performance without extra training corpora and intricate structures, showing that LLMs are inherently in-context molecule learners.

The rapid development of Internet technology has given rise to a vast amount of graph-structured data. Graph Neural Networks (GNNs), as an effective method for various graph mining tasks, incurs substantial computational resource costs when dealing with large-scale graph data. A data-centric manner solution is proposed to condense the large graph dataset into a smaller one without sacrificing the predictive performance of GNNs. However, existing efforts condense graph-structured data through a computational intensive bi-level optimization architecture also suffer from massive computation costs. In this paper, we propose reforming the graph condensation problem as a Kernel Ridge Regression (KRR) task instead of iteratively training GNNs in the inner loop of bi-level optimization. More specifically, We propose a novel dataset condensation framework (GC-SNTK) for graph-structured data, where a Structure-based Neural Tangent Kernel (SNTK) is developed to capture the topology of graph and serves as the kernel function in KRR paradigm. Comprehensive experiments demonstrate the effectiveness of our proposed model in accelerating graph condensation while maintaining high prediction performance. The source code is available on \hrefhttps://github.com/WANGLin0126/GCSNTK https://github.com/WANGLin0126/GCSNTK.

Molecule discovery plays a crucial role in various scientific fields, advancing the design of tailored materials and drugs, which contributes to the development of society and human well-being. Specifically, molecule-caption translation is an important task for molecule discovery, aligning human understanding with molecular space. However, most of the existing methods heavily rely on domain experts, require excessive computational cost, or suffer from sub-optimal performance. On the other hand, Large Language Models (LLMs), like ChatGPT, have shown remarkable performance in various cross-modal tasks due to their powerful capabilities in natural language understanding, generalization, and in-context learning (ICL), which provides unprecedented opportunities to advance molecule discovery. Despite several previous works trying to apply LLMs in this task, the lack of domain-specific corpus and difficulties in training specialized LLMs still remain challenges. In this work, we propose a novel LLM-based framework (MolReGPT) for molecule-caption translation, where an In-Context Few-Shot Molecule Learning paradigm is introduced to empower molecule discovery with LLMs like ChatGPT to perform their in-context learning capability without domain-specific pre-training and fine-tuning. MolReGPT leverages the principle of molecular similarity to retrieve similar molecules and their text descriptions from a local database to enable LLMs to learn the task knowledge from context examples. We evaluate the effectiveness of MolReGPT on molecule-caption translation, including molecule understanding and text-based molecule generation. Experimental results show that compared to fine-tuned models, MolReGPT outperforms MolT5-base and is comparable to MolT5-large without additional training. To the best of our knowledge, MolReGPT is the first work to leverage LLMs via in-context learning in molecule-caption translation for advancing molecule discovery. Our work expands the scope of LLM applications, as well as providing a new paradigm for molecule discovery and design.

With the prosperity of e-commerce and web applications, Recommender Systems (RecSys) have become an indispensable and important component in our daily lives, providing personalized suggestions that cater to user preferences. While Deep Neural Networks (DNNs) have achieved significant advancements in enhancing recommender systems by modeling user-item interactions and incorporating their textual side information, these DNN-based methods still exhibit some limitations, such as difficulties in effectively understanding users' interests and capturing textual side information, inabilities in generalizing to various seen/unseen recommendation scenarios and reasoning on their predictions, etc. Meanwhile, the development of Large Language Models (LLMs), such as ChatGPT and GPT-4, has revolutionized the fields of Natural Language Processing (NLP) and Artificial Intelligence (AI), due to their remarkable abilities in fundamental responsibilities of language understanding and generation, as well as impressive generalization capabilities and reasoning skills. As a result, recent studies have actively attempted to harness the power of LLMs to enhance recommender systems. Given the rapid evolution of this research direction in recommender systems, there is a pressing need for a systematic overview that summarizes existing LLM-empowered recommender systems, so as to provide researchers and practitioners in relevant fields with an in-depth understanding. Therefore, in this survey, we conduct a comprehensive review of LLM-empowered recommender systems from various aspects including pre-training, fine-tuning, and prompting paradigms. More specifically, we first introduce the representative methods to harness the power of LLMs (as a feature encoder) for learning representations of users and items. Then, we systematically review the emerging advanced techniques of LLMs for enhancing recommender systems from three paradigms, namely pre-training, fine-tuning, and prompting. Finally, we comprehensively discuss the promising future directions in this emerging field.

Despite increasing interest in the automatic detection of media frames in NLP, the problem is typically simplified as single-label classification and adopts a topic-like view on frames, evading modelling the broader document-level narrative.In this work, we revisit a widely used conceptualization of framing from the communication sciences which explicitly captures elements of narratives, including conflict and its resolution, and integrate it with the narrative framing of key entities in the story as heroes, victims or villains.We adapt an effective annotation paradigm that breaks a complex annotation task into a series of simpler binary questions, and present an annotated data set of English news articles, and a case study on the framing of climate change in articles from news outlets across the political spectrum.Finally, we explore automatic multi-label prediction of our frames with supervised and semisupervised approaches, and present a novel retrieval-based method which is both effective and transparent in its predictions.We conclude with a discussion of opportunities and challenges for future work on document-level models of narrative framing. 1

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task on graphs with numerous real-world applications. It aims to learn the distribution of given graphs and then generate new graphs. Given the great success of diffusion models in image generation, increasing efforts have been made to leverage these techniques to advance graph generation in recent years. In this paper, we first provide a comprehensive overview of generative diffusion models on graphs, In particular, we review representative algorithms for three variants of graph diffusion models, i.e., Score Matching with Langevin Dynamics (SMLD), Denoising Diffusion Probabilistic Model (DDPM), and Score-based Generative Model (SGM). Then, we summarize the major applications of generative diffusion models on graphs with a specific focus on molecule and protein modeling. Finally, we discuss promising directions in generative diffusion models on graph-structured data.