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200 papers

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Computational Engineering, Finance, and Science · Computer Science 2025-02-28 Chuanliu Fan , Ziqiang Cao , Zicheng Ma , Nan Yu , Yimin Peng , Jun Zhang , Yiqin Gao , Guohong Fu

Scientific equation discovery is a fundamental task in the history of scientific progress, enabling the derivation of laws governing natural phenomena. Recently, Large Language Models (LLMs) have gained interest for this task due to their…

Computation and Language · Computer Science 2025-06-10 Parshin Shojaee , Ngoc-Hieu Nguyen , Kazem Meidani , Amir Barati Farimani , Khoa D Doan , Chandan K Reddy

Recent multi-modal Large Language Models (LLMs) such as GPT-4o have demonstrated strong capabilities of direct speech interaction. However, the lack of specialized and comprehensive benchmarks for end-to-end speech LLM evaluation hinders…

Computation and Language · Computer Science 2025-09-29 Linhao Zhang , Jian Zhang , Bokai Lei , Chuhan Wu , Aiwei Liu , Wei Jia , Xiao Zhou

Recent developments in large language models (LLMs) have shown promise in enhancing the capabilities of natural language processing (NLP). Despite these successes, there remains a dearth of research dedicated to the NLP problem-solving…

Computation and Language · Computer Science 2023-10-20 Linxin Song , Jieyu Zhang , Lechao Cheng , Pengyuan Zhou , Tianyi Zhou , Irene Li

Large language models (LLMs) have recently demonstrated strong capabilities in generating machine learning (ML) code, enabling end-to-end pipeline construction from natural language instructions. However, existing benchmarks for ML code…

We introduce SimulBench, a benchmark designed to evaluate large language models (LLMs) across a diverse collection of creative simulation scenarios, such as acting as a Linux terminal or playing text games with users. While these simulation…

Computation and Language · Computer Science 2024-09-13 Qi Jia , Xiang Yue , Tianyu Zheng , Jie Huang , Bill Yuchen Lin

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and…

Small Language Models (SLMs) offer computational efficiency and accessibility, yet a systematic evaluation of their performance and environmental impact remains lacking. We introduce SLM-Bench, the first benchmark specifically designed to…

Computation and Language · Computer Science 2025-09-05 Nghiem Thanh Pham , Tung Kieu , Duc-Manh Nguyen , Son Ha Xuan , Nghia Duong-Trung , Danh Le-Phuoc

In this study, we present MedS-Bench, a comprehensive benchmark designed to evaluate the performance of large language models (LLMs) in clinical contexts. Unlike existing benchmarks that focus on multiple-choice question answering,…

Computation and Language · Computer Science 2024-09-06 Chaoyi Wu , Pengcheng Qiu , Jinxin Liu , Hongfei Gu , Na Li , Ya Zhang , Yanfeng Wang , Weidi Xie

Recently, Large Language Models (LLMs) have showcased remarkable capabilities in natural language understanding. While demonstrating proficiency in everyday conversations and question-answering situations, these models frequently struggle…

Computation and Language · Computer Science 2023-08-28 Chaoyi Wu , Weixiong Lin , Xiaoman Zhang , Ya Zhang , Yanfeng Wang , Weidi Xie

Molecular function is largely determined by structure. Accurately aligning molecular structure with natural language is therefore essential for enabling large language models (LLMs) to reason about downstream chemical tasks. However, the…

Computation and Language · Computer Science 2026-05-11 Feiyang Cai , Guijuan He , Yi Hu , Jingjing Wang , Joshua Luo , Tianyu Zhu , Srikanth Pilla , Gang Li , Ling Liu , Feng Luo

Inspired by the recent success of large language models (LLMs) like ChatGPT, researchers start to explore the adoption of LLMs for agile hardware design, such as generating design RTL based on natural-language instructions. However, in…

Machine Learning · Computer Science 2023-11-14 Yao Lu , Shang Liu , Qijun Zhang , Zhiyao Xie

As large language models (LLMs) develop anthropomorphic abilities, they are increasingly being deployed as autonomous agents to interact with humans. However, evaluating their performance in realistic and complex social interactions remains…

Computation and Language · Computer Science 2025-10-28 Shuai Huang , Wenxuan Zhao , Jun Gao

Large language models (LLMs) excel on many NLP benchmarks, but their behavior on real-world, semi-structured prediction remains underexplored. We present LlaMADRS, a benchmark for structured clinical assessment from dialogue built on the…

Human-Computer Interaction · Computer Science 2026-04-23 Gaoussou Youssouf Kebe , Jeffrey M. Girard , Einat Liebenthal , Justin Baker , Fernando De la Torre , Louis-Philippe Morency

In this work we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and in particular in the field of atomic layer deposition, a thin film growth…

Phonology, the study of speech's structure and pronunciation rules, is a critical yet often overlooked component in Large Language Model (LLM) research. LLMs are widely used in various downstream applications that leverage phonology such as…

Computation and Language · Computer Science 2024-04-08 Ashima Suvarna , Harshita Khandelwal , Nanyun Peng

Large Language Models (LLMs) have transformed how people interact with artificial intelligence (AI) systems, achieving state-of-the-art results in various tasks, including scientific discovery and hypothesis generation. However, the lack of…

Computation and Language · Computer Science 2024-11-06 Sikun Guo , Amir Hassan Shariatmadari , Guangzhi Xiong , Albert Huang , Eric Xie , Stefan Bekiranov , Aidong Zhang

Structure reasoning is a fundamental capability of large language models (LLMs), enabling them to reason about structured commonsense and answer multi-hop questions. However, existing benchmarks for structure reasoning mainly focus on…

Computation and Language · Computer Science 2025-03-04 Zhuohang Jiang , Pangjing Wu , Ziran Liang , Peter Q. Chen , Xu Yuan , Ye Jia , Jiancheng Tu , Chen Li , Peter H. F. Ng , Qing Li

Spoken Dialogue Models (SDMs) have recently attracted significant attention for their ability to generate voice responses directly to users' spoken queries. Despite their increasing popularity, there exists a gap in research focused on…

Computation and Language · Computer Science 2025-10-07 Chengqian Ma , Wei Tao , Yiwen Guo

Large Language Models (LLMs) are increasingly deployed as scientific AI as- sistants, and a growing body of benchmarks evaluates their capabilities across knowledge retrieval, reasoning, code generation, and tool use. These evaluations,…