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In the early stages of drug discovery, decisions regarding which experiments to pursue can be influenced by computational models. These decisions are critical due to the time-consuming and expensive nature of the experiments. Therefore, it…

Machine Learning · Computer Science 2024-09-09 Emma Svensson , Hannah Rosa Friesacher , Susanne Winiwarter , Lewis Mervin , Adam Arany , Ola Engkvist

Eliciting explicit, step-by-step reasoning traces from large language models (LLMs) has emerged as a dominant paradigm for enhancing model capabilities. Although such reasoning strategies were originally designed for problems requiring…

Computation and Language · Computer Science 2026-03-23 Xinyu Guo , Yazhou Zhang , Jing Qin

This report embarks on a mission to revolutionize clinical trial protocol development through the integration of advanced AI technologies. With a focus on leveraging the capabilities of generative AI, specifically GPT-4, this initiative…

Computational Engineering, Finance, and Science · Computer Science 2024-08-06 Morteza Maleki , SeyedAli Ghahari

Drug discovery is adapting to novel technologies such as data science, informatics, and artificial intelligence (AI) to accelerate effective treatment development while reducing costs and animal experiments. AI is transforming drug…

Artificial Intelligence · Computer Science 2023-07-14 Catrin Hasselgren , Tudor I. Oprea

Biomedical text tagging systems are plagued by the dearth of labeled training data. There have been recent attempts at using pre-trained encoders to deal with this issue. Pre-trained encoder provides representation of the input text which…

Computation and Language · Computer Science 2020-01-16 Gaurav Singh , Zahra Sabet , John Shawe-Taylor , James Thomas

Despite the importance of emphasizing the right psychotherapy treatment for an individual patient, assessing the outcome of the therapy session is equally crucial. Evidence showed that continuous monitoring patient's progress can…

Computation and Language · Computer Science 2022-12-19 Noor Fazilla Abd Yusof , Chenghua Lin

Clinical coding is an administrative process that involves the translation of diagnostic data from episodes of care into a standard code format such as ICD10. It has many critical applications such as billing and aetiology research. The…

Medical Multimodal Large Language Models (MLLMs) have demonstrated remarkable capabilities across diverse healthcare tasks. However, current post-training strategies, such as supervised fine-tuning and reinforcement learning, heavily depend…

Computer Vision and Pattern Recognition · Computer Science 2026-03-10 Dunyuan Xu , Xikai Yang , Juzheng Miao , Yaoqian Li , Jinpeng Li , Pheng-Ann Heng

ICD coding is a process of assigning the International Classification of Disease diagnosis codes to clinical/medical notes documented by health professionals (e.g. clinicians). This process requires significant human resources, and thus is…

Computation and Language · Computer Science 2020-07-14 Thanh Vu , Dat Quoc Nguyen , Anthony Nguyen

Clinical trials are the gold standard for assessing the effectiveness and safety of drugs for treating diseases. Given the vast design space of drug molecules, elevated financial cost, and multi-year timeline of these trials, research on…

Machine Learning · Computer Science 2025-01-14 Yiqing Zhang , Xiaozhong Liu , Fabricio Murai

The best evidence concerning comparative treatment effectiveness comes from clinical trials, the results of which are reported in unstructured articles. Medical experts must manually extract information from articles to inform…

Computation and Language · Computer Science 2022-01-11 Benjamin E. Nye , Jay DeYoung , Eric Lehman , Ani Nenkova , Iain J. Marshall , Byron C. Wallace

Clinical trials are a critical process in the medical field for introducing new treatments and innovations. However, cohort selection for clinical trials is a time-consuming process that often requires manual review of patient text records…

Computation and Language · Computer Science 2025-01-22 Chi-en Amy Tai , Xavier Tannier

Finetuning a Large Language Model (LLM) is crucial for generating results towards specific objectives. This research delves into the realm of drug optimization and introduce a novel reinforcement learning algorithm to finetune a drug…

Machine Learning · Computer Science 2025-02-12 Xuefeng Liu , Songhao Jiang , Siyu Chen , Zhuoran Yang , Yuxin Chen , Ian Foster , Rick Stevens

NLP benchmarks rely on standardized datasets for training and evaluating models and are crucial for advancing the field. Traditionally, expert annotations ensure high-quality labels; however, the cost of expert annotation does not scale…

Computation and Language · Computer Science 2025-09-15 Omer Nahum , Nitay Calderon , Orgad Keller , Idan Szpektor , Roi Reichart

This technical report introduces a Named Clinical Entity Recognition Benchmark for evaluating language models in healthcare, addressing the crucial natural language processing (NLP) task of extracting structured information from clinical…

Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…

Computational Engineering, Finance, and Science · Computer Science 2022-10-11 Wenhao Gao , Tianfan Fu , Jimeng Sun , Connor W. Coley

Large language models (LLMs) often make accurate next token predictions but their confidence in these predictions can be poorly calibrated: high-confidence predictions are frequently wrong, and low-confidence predictions may be correct.…

Machine Learning · Computer Science 2026-02-03 Nisarg Parikh , Ananya Sai , Pannaga Shivaswamy , Kunjal Panchal , Andrew Lan

The integration of artificial intelligence [AI] into clinical trials has revolutionized the process of drug development and personalized medicine. Among these advancements, deep learning and predictive modelling have emerged as…

Machine Learning · Computer Science 2024-12-11 Sydney Anuyah , Mallika K Singh , Hope Nyavor

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Quantitative Methods · Quantitative Biology 2024-09-10 Yizhen Zheng , Huan Yee Koh , Maddie Yang , Li Li , Lauren T. May , Geoffrey I. Webb , Shirui Pan , George Church

Covariate adjustment is widely recommended to improve statistical efficiency in randomized clinical trials (RCTs), yet empirical evidence comparing available strategies remains limited. This lack of real-world evaluation leaves unresolved…

Applications · Statistics 2026-02-03 Yulin Shao , Liangbo Lyu , Menggang Yu , Bingkai Wang