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Machine learning (ML) has demonstrated the promise for accurate and efficient property prediction of molecules and crystalline materials. To develop highly accurate ML models for chemical structure property prediction, datasets with…

Safe and reliable natural language inference is critical for extracting insights from clinical trial reports but poses challenges due to biases in large pre-trained language models. This paper presents a novel data augmentation technique to…

计算与语言 · 计算机科学 2024-04-16 Yuqi Wang , Zeqiang Wang , Wei Wang , Qi Chen , Kaizhu Huang , Anh Nguyen , Suparna De

Automated Machine Learning (AutoML) offers a promising approach to streamline the training of machine learning models. However, existing AutoML frameworks are often limited to unimodal scenarios and require extensive manual configuration.…

机器学习 · 计算机科学 2024-08-02 Daqin Luo , Chengjian Feng , Yuxuan Nong , Yiqing Shen

Cross-modal retrieval is essential for interpreting cultural heritage data, but its effectiveness is often limited by incomplete or inconsistent textual descriptions, caused by historical data loss and the high cost of expert annotation.…

计算机视觉与模式识别 · 计算机科学 2025-11-11 Jian Zhang , Junyi Guo , Junyi Yuan , Huanda Lu , Yanlin Zhou , Fangyu Wu , Qiufeng Wang , Dongming Lu

Accurate prediction of molecular solubility is a cornerstone of early-stage drug discovery, yet conventional machine learning models face significant challenges due to limited labeled data and the high-dimensional nature of molecular…

定量方法 · 定量生物学 2025-06-03 Mohammad Saleh Hasankhani

Large language models (LLMs) often have a fixed knowledge cutoff, limiting their accuracy on emerging information. We present ALAS (Autonomous Learning Agent System), a modular pipeline that continuously updates an LLM's knowledge with…

计算与语言 · 计算机科学 2025-08-25 Dhruv Atreja

Fine-tuning pre-trained language models (LMs) is essential for enhancing their capabilities. Existing techniques commonly fine-tune on input-output pairs (e.g., instruction tuning) or with numerical rewards that gauge the output quality…

计算与语言 · 计算机科学 2024-03-20 Xingyao Wang , Hao Peng , Reyhaneh Jabbarvand , Heng Ji

Embedding models are crucial for various natural language processing tasks but can be limited by factors such as limited vocabulary, lack of context, and grammatical errors. This paper proposes a novel approach to improve embedding…

计算与语言 · 计算机科学 2024-04-19 Nicholas Harris , Anand Butani , Syed Hashmy

Artificial intelligence (AI) is transforming scientific research, with explainable AI methods like concept-based models (CMs) showing promise for new discoveries. However, in molecular science, CMs are less common than black-box models like…

人工智能 · 计算机科学 2024-12-17 Zimin Zhang , Qianli Wu , Botao Xia , Fang Sun , Ziniu Hu , Yizhou Sun , Shichang Zhang

Previous work has demonstrated that AI methods for analysing scientific literature benefit significantly from annotating sentences in papers according to their rhetorical roles, such as research gaps, results, limitations, extensions of…

计算与语言 · 计算机科学 2026-02-11 Francisco Bolaños , Angelo Salatino , Francesco Osborne , Enrico Motta

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

计算与语言 · 计算机科学 2024-08-06 Wenbei Xie , Donglin Liu , Haoran Yan , Wenjie Wu , Zongyang Liu

Large Language Model (LLM) has exhibited strong reasoning ability in text-based contexts across various domains, yet the limitation of context window poses challenges for the model on long-range inference tasks and necessitates a memory…

信息检索 · 计算机科学 2026-03-11 Mengwei Yuan , Jianan Liu , Jing Yang , Xianyou Li , Weiran Yan , Yichao Wu , Penghao Liang

Longitudinal information in radiology reports refers to the sequential tracking of findings across multiple examinations over time, which is crucial for monitoring disease progression and guiding clinical decisions. Many recent automated…

计算与语言 · 计算机科学 2026-01-26 Xinyi Wang , Grazziela Figueredo , Ruizhe Li , Xin Chen

As an effective strategy, data augmentation (DA) alleviates data scarcity scenarios where deep learning techniques may fail. It is widely applied in computer vision then introduced to natural language processing and achieves improvements in…

计算与语言 · 计算机科学 2022-06-28 Bohan Li , Yutai Hou , Wanxiang Che

The traditional data annotation process is often labor-intensive, time-consuming, and susceptible to human bias, which complicates the management of increasingly complex datasets. This study explores the potential of large language models…

计算与语言 · 计算机科学 2024-09-17 Jianfei Wu , Xubin Wang , Weijia Jia

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

化学物理 · 物理学 2025-10-29 Yuyang Wu , Jinhui Ye , Shuhao Zhang , Lu Dai , Yonatan Bisk , Olexandr Isayev

Large Language Models (LLMs) have shown remarkable capabilities in natural language tasks requiring complex reasoning, yet their application in agentic, multi-step reasoning within interactive environments remains a difficult challenge.…

人工智能 · 计算机科学 2024-08-15 Pranav Putta , Edmund Mills , Naman Garg , Sumeet Motwani , Chelsea Finn , Divyansh Garg , Rafael Rafailov

The advancement in generative AI could be boosted with more accessible mathematics. Beyond human-AI chat, large language models (LLMs) are emerging in programming, algorithm discovery, and theorem proving, yet their genomics application is…

其他定量生物学 · 定量生物学 2023-07-07 Melanie Swan , Takashi Kido , Eric Roland , Renato P. dos Santos

Longitudinal network data are essential for analyzing political, economic, and social systems and processes. In political science, these datasets are often generated through human annotation or supervised machine learning applied to…

计算与语言 · 计算机科学 2025-03-04 Xiao Liu , Zirui Wu , Jiayi Li , Zhicheng Shao , Xun Pang , Yansong Feng

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal oracle evaluations (computational prediction or wet-lab experiment).…

生物大分子 · 定量生物学 2023-05-26 Jeff Guo , Philippe Schwaller
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