English
Related papers

Related papers: HelixADMET: a robust and endpoint extensible ADMET…

200 papers

The identification and property prediction of chemical molecules is of central importance in the advancement of drug discovery and material science, where the tandem mass spectrometry technology gives valuable fragmentation cues in the form…

Artificial Intelligence · Computer Science 2026-04-14 Yunhua Zhong , Yixuan Tang , Yifan Li , Jie Yang , Pan Liu , Jun Xia

We present novel techniques to accelerate the convergence of Deep Learning algorithms by conducting low overhead removal of redundant neurons -- apoptosis of neurons -- which do not contribute to model learning, during the training phase…

Neural and Evolutionary Computing · Computer Science 2016-10-05 Charles Siegel , Jeff Daily , Abhinav Vishnu

Medical internet of things leads to revolutionary improvements in medical services, also known as smart healthcare. With the big healthcare data, data mining and machine learning can assist wellness management and intelligent diagnosis, and…

Machine Learning · Computer Science 2023-05-03 Jia-Hao Syu , Jerry Chun-Wei Lin , Marcin Fojcik , Rafał Cupek

The adoption of machine learning (ML) and deep learning methods has revolutionized molecular medicine by driving breakthroughs in genomics, transcriptomics, drug discovery, and biological systems modeling. The increasing quantity,…

The machine learning modeling process conventionally culminates in selecting a single model that maximizes a selected performance metric. However, this approach leads to abandoning a more profound analysis of slightly inferior models.…

Machine Learning · Computer Science 2024-10-28 Katarzyna Kobylińska , Mateusz Krzyziński , Rafał Machowicz , Mariusz Adamek , Przemysław Biecek

Diffusion language models (DLMs) have recently emerged as an alternative to autoregressive approaches, offering parallel sequence generation and flexible token orders. However, their inference remains slower than that of autoregressive…

Computation and Language · Computer Science 2026-04-10 Pengxiang Li , Yefan Zhou , Dilxat Muhtar , Lu Yin , Shilin Yan , Li Shen , Soroush Vosoughi , Shiwei Liu

Expanding existing learning systems to provide high-quality customized models for more domains, such as new users, is challenged by the limited labeled data and the data and device heterogeneities. While knowledge distillation methods could…

Artificial Intelligence · Computer Science 2025-02-10 Gaole Dai , Huatao Xu , Yifan Yang , Rui Tan , Mo Li

Prompt engineering is a crucial yet challenging task for optimizing the performance of large language models (LLMs) on customized tasks. This pioneering research introduces the Automatic Prompt Engineering Toolbox (APET), which enables…

Computation and Language · Computer Science 2024-07-17 Daan Kepel , Konstantina Valogianni

Natural Language Processing (NLP) has recently achieved success by using huge pre-trained Transformer networks. However, these models often contain hundreds of millions or even billions of parameters, bringing challenges to online…

Computation and Language · Computer Science 2021-11-01 Connor Holmes , Minjia Zhang , Yuxiong He , Bo Wu

What research can be pursued with small models trained to complete true programs? Typically, researchers study program synthesis via large language models (LLMs) which introduce issues such as knowing what is in or out of distribution,…

Artificial Intelligence · Computer Science 2026-02-11 Russ Webb , Jason Ramapuram

Scientific discovery in biology is difficult due to the complexity of the systems involved and the expense of obtaining high quality experimental data. Automated techniques are a promising way to make scientific discoveries at the scale and…

Quantitative Methods · Quantitative Biology 2023-06-12 Alexander H. Gower , Konstantin Korovin , Daniel Brunnsåker , Ievgeniia A. Tiukova , Ross D. King

Physiologically Based Pharmacokinetic (PBPK) modeling is a cornerstone of model-informed drug development (MIDD), providing a mechanistic framework to predict drug absorption, distribution, metabolism, and excretion (ADME). Despite its…

Machine Learning · Computer Science 2026-02-24 Shunqi Liu , Han Qiu , Tong Wang

Many emerging AI applications request distributed machine learning (ML) among edge systems (e.g., IoT devices and PCs at the edge of the Internet), where data cannot be uploaded to a central venue for model training, due to their large…

Distributed, Parallel, and Cluster Computing · Computer Science 2019-11-19 Hanpeng Hu , Dan Wang , Chuan Wu

The interest in combining model-based control approaches with diffusion models has been growing. Although we have seen many impressive robotic control results in difficult tasks, the performance of diffusion models is highly sensitive to…

Robotics · Computer Science 2026-02-04 Yutaka Shimizu , Masayoshi Tomizuka

Automated diagnosis of Alzheimer Disease(AD) from brain imaging, such as magnetic resonance imaging (MRI), has become increasingly important and has attracted the community to contribute many deep learning methods. However, many of these…

Image and Video Processing · Electrical Eng. & Systems 2024-03-01 Yifeng Wang , Ke Chen , Haohan Wang

Multi-source entity linkage focuses on integrating knowledge from multiple sources by linking the records that represent the same real world entity. This is critical in high-impact applications such as data cleaning and user stitching. The…

Machine Learning · Computer Science 2021-10-28 Di Jin , Bunyamin Sisman , Hao Wei , Xin Luna Dong , Danai Koutra

Lifelong learning aims to preserve knowledge acquired from previous tasks while incorporating knowledge from a sequence of new tasks. However, most prior work explores only streams of homogeneous tasks (\textit{e.g.}, only classification…

Computer Vision and Pattern Recognition · Computer Science 2026-03-30 Xuerui Zhang , Xuehao Wang , Zhan Zhuang , Linglan Zhao , Ziyue Li , Xinmin Zhang , Zhihuan Song , Yu Zhang

Latent Diffusion Models (LDMs) are generally trained at fixed resolutions, limiting their capability when scaling up to high-resolution images. While training-based approaches address this limitation by training on high-resolution datasets,…

Computer Vision and Pattern Recognition · Computer Science 2025-07-30 Sangmin Han , Jinho Jeong , Jinwoo Kim , Seon Joo Kim

Dataset distillation compresses large datasets into compact synthetic ones to reduce storage and computational costs. Among various approaches, distribution matching (DM)-based methods have attracted attention for their high efficiency.…

Computer Vision and Pattern Recognition · Computer Science 2025-12-03 Fengli Ran , Xiao Pu , Bo Liu , Xiuli Bi , Bin Xiao

Label distribution learning (LDL) is a novel paradigm that describe the samples by label distribution of a sample. However, acquiring LDL dataset is costly and time-consuming, which leads to the birth of incomplete label distribution…

Machine Learning · Computer Science 2025-11-18 Jiecheng Jiang , Jiawei Tang , Jiahao Jiang , Hui Liu , Junhui Hou , Yuheng Jia