Taicheng Guo, Hai Wang, Chaochun Liu, Mohsen Golalikhani, Xin Chen, Xiangliang Zhang, Chandan K. Reddy. Proceedings of the 64th Annual Meeting of the Association for Computational Linguistics (Volume 1: Long Papers). 2026.

Evaluation of summary quality is particularly crucial within the scientific domain, because it facilitates efficient knowledge dissemination and automated scientific information retrieval. This article presents conceptual and experimental analyses of scientific summarization, highlighting the inadequacies of traditional evaluation methods. These methods, including \( n \) -gram overlap calculations, embedding comparisons, verification, and QA-based approaches, often fall short in providing explanations, grasping scientific concepts, or identifying key content. Correspondingly, we introduce the Facet-aware Metric (FM), employing LLMs for advanced semantic matching to evaluate summaries based on different facets. The facet granularity is tailored to the structure of scientific abstracts, offering an integrated evaluation approach that is not fragmented, while also providing fine-grained interpretability. Recognizing the absence of an evaluation benchmark in the scientific domain, we curate a Scientific abstract summary evaluation Dataset (ScholarSum) with facet-level annotations. Our findings confirm that FM offers a more logical approach to evaluating scientific summaries. In addition, fine-tuned smaller models can compete with LLMs in scientific contexts, while LLMs have limitations in learning from in-context information in scientific domains. We hope our benchmark inspires better evaluation metrics and future enhancements to LLMs: https://github.com/iriscxy/ScholarSum .

Inverse molecular generation is an essential task for drug discovery, and generative models offer a very promising avenue, especially when diffusion models are used. Despite their great success, existing methods are inherently limited by the lack of a semantic latent space that can not be navigated and perform targeted exploration to generate molecules with desired properties. Here, we present a property-guided diffusion model for generating desired molecules, which incorporates a sophisticated diffusion process capturing intricate interactions of nodes and edges within molecular graphs and leverages a time-dependent molecular property classifier to integrate desired properties into the diffusion sampling process. Furthermore, we extend our model to a multi-property-guided paradigm. Experimental results underscore the competitiveness of our approach in molecular generation, highlighting its superiority in generating desired molecules without the need for additional optimization steps.

Large Language Models (LLMs) have shown significant problem-solving capabilities across predictive and generative tasks in chemistry. However, their proficiency in multi-step chemical reasoning remains underexplored. We introduce a new challenge: molecular structure elucidation, which involves deducing a molecule’s structure from various types of spectral data. Solving such a molecular puzzle, akin to solving crossword puzzles, poses reasoning challenges that require integrating clues from diverse sources and engaging in iterative hypothesis testing. To address this challenging problem with LLMs, we present \textbf{MolPuzzle}, a benchmark comprising 217 instances of structure elucidation, which feature over 23,000 QA samples presented in a sequential puzzle-solving process, involving three interlinked sub-tasks: molecule understanding, spectrum interpretation, and molecule construction. Our evaluation of 12 LLMs reveals that the best-performing LLM, GPT-4o, performs significantly worse than humans, with only a small portion (1.4\%) of its answers exactly matching the ground truth. However, it performs nearly perfectly in the first subtask of molecule understanding, achieving accuracy close to 100\%. This discrepancy highlights the potential of developing advanced LLMs with improved chemical reasoning capabilities in the other two sub-tasks. Our MolPuzzle dataset and evaluation code are available at this \href{https://github.com/KehanGuo2/MolPuzzle}{link}.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper, rather than pursuing state-of-the-art performance, we aim to evaluate capabilities of LLMs in a wide range of tasks across the chemistry domain. We identify three key chemistry-related capabilities including understanding, reasoning and explaining to explore in LLMs and establish a benchmark containing eight chemistry tasks. Our analysis draws on widely recognized datasets facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Five LLMs (GPT-4,GPT-3.5, Davinci-003, Llama and Galactica) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. Our investigation found that GPT-4 outperformed other models and LLMs exhibit different competitive levels in eight chemistry tasks. In addition to the key findings from the comprehensive benchmark analysis, our work provides insights into the limitation of current LLMs and the impact of in-context learning settings on LLMs’ performance across various chemistry tasks. The code and datasets used in this study are available at https://github.com/ChemFoundationModels/ChemLLMBench.

The cold-start problem has been commonly recognized in recommendation systems and studied by following a general idea to leverage the abundant interaction records of warm users to infer the preference of cold users. However, the performance of these solutions is limited by the amount of records available from warm users to use. Thus, building a recommendation system based on few interaction records from a few users still remains a challenging problem for unpopular or early-stage recommendation platforms. This paper focuses on solving the few-shot recommendation problem for news recommendation based on two observations. First, news at different platforms (even in different languages) may share similar topics. Second, the user preference over these topics is transferable across different platforms. Therefore, we propose to solve the few-shot news recommendation problem by transferring the user-news preference from a many-shot source domain to a few-shot target domain. To bridge two domains that are even in different languages and without any overlapping users and news, we propose a novel unsupervised cross-lingual transfer model as the news encoder that aligns semantically similar news in two domains. A user encoder is constructed on top of the aligned news encoding and transfers the user preference from the source to target domain. Experimental results on two real-world news recommendation datasets show the superior performance of our proposed method on addressing few-shot news recommendation, comparing to the baselines. The source code can be found at https://github.com/taichengguo/Few-shot-NewsRec.