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Neural networks are surprisingly good at interpolating and perform remarkably well when the training set examples resemble those in the test set. However, they are often unable to extrapolate patterns beyond the seen data, even when the…

机器学习 · 计算机科学 2020-04-23 Yann Dubois , Gautier Dagan , Dieuwke Hupkes , Elia Bruni

The limited extrapolative power of structure-based machine learning (ML) models is a critical bottleneck in chemical discovery, particularly for industrial R&D, where navigating uncharted chemical space to find next-generation materials or…

We study the generalization of over-parameterized deep networks (for image classification) in relation to the convex hull of their training sets. Despite their great success, generalization of deep networks is considered a mystery. These…

机器学习 · 计算机科学 2022-03-22 Roozbeh Yousefzadeh

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

材料科学 · 物理学 2022-08-15 Michele Ceriotti

Data-driven approaches such as deep learning can result in predictive models for material properties with exceptional accuracy and efficiency. However, in many applications, data is sparse, severely limiting their accuracy and…

机器学习 · 计算机科学 2025-10-29 Robert J Appleton , Brian C Barnes , Alejandro Strachan

Self-supervised learning (SSL) is a machine learning approach where the data itself provides supervision, eliminating the need for external labels. The model is forced to learn about the data structure or context by solving a pretext task.…

计算机视觉与模式识别 · 计算机科学 2024-07-19 Markus Marks , Manuel Knott , Neehar Kondapaneni , Elijah Cole , Thijs Defraeye , Fernando Perez-Cruz , Pietro Perona

Recently, the self-supervised pre-training paradigm has shown great potential in leveraging large-scale unlabeled data to improve downstream task performance. However, increasing the scale of unlabeled pre-training data in real-world…

计算机视觉与模式识别 · 计算机科学 2022-12-13 Yiqi Lin , Huabin Zheng , Huaping Zhong , Jinjing Zhu , Weijia Li , Conghui He , Lin Wang

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

化学物理 · 物理学 2021-12-06 Zaixi Zhang , Qi Liu , Shengyu Zhang , Chang-Yu Hsieh , Liang Shi , Chee-Kong Lee

Existing studies on self-supervised speech representation learning have focused on developing new training methods and applying pre-trained models for different applications. However, the quality of these models is often measured by the…

音频与语音处理 · 电气工程与系统科学 2024-01-18 Alexander H. Liu , Sung-Lin Yeh , James Glass

User modeling is critical for many personalized web services. Many existing methods model users based on their behaviors and the labeled data of target tasks. However, these methods cannot exploit useful information in unlabeled user…

信息检索 · 计算机科学 2020-10-06 Chuhan Wu , Fangzhao Wu , Tao Qi , Jianxun Lian , Yongfeng Huang , Xing Xie

Recently, pseudo label based semi-supervised learning has achieved great success in many fields. The core idea of the pseudo label based semi-supervised learning algorithm is to use the model trained on the labeled data to generate pseudo…

机器学习 · 计算机科学 2023-01-26 Zeping Min , Qian Ge , Cheng Tai

In recent years self-supervised learning has emerged as a promising candidate for unsupervised representation learning. In the visual domain its applications are mostly studied in the context of images of natural scenes. However, its…

计算机视觉与模式识别 · 计算机科学 2021-06-04 Vladan Stojnić , Vladimir Risojević

Self-Supervised Learning (SSL) has been shown to learn useful and information-preserving representations. Neural Networks (NNs) are widely applied, yet their weight space is still not fully understood. Therefore, we propose to use SSL to…

机器学习 · 计算机科学 2022-12-15 Konstantin Schürholt , Dimche Kostadinov , Damian Borth

Applying machine learning to tasks that operate with code changes requires their numerical representation. In this work, we propose an approach for obtaining such representations during pre-training and evaluate them on two different…

软件工程 · 计算机科学 2021-07-12 Mikhail Pravilov , Egor Bogomolov , Yaroslav Golubev , Timofey Bryksin

Accurate and efficient prediction of polymer properties is of great significance in polymer design. Conventionally, expensive and time-consuming experiments or simulations are required to evaluate polymer functions. Recently, Transformer…

机器学习 · 计算机科学 2023-04-27 Changwen Xu , Yuyang Wang , Amir Barati Farimani

Although the pre-training followed by fine-tuning paradigm is used extensively in many fields, there is still some controversy surrounding the impact of pre-training on the fine-tuning process. Currently, experimental findings based on text…

机器学习 · 计算机科学 2023-09-12 Jiashu Pu , Shiwei Zhao , Ling Cheng , Yongzhu Chang , Runze Wu , Tangjie Lv , Rongsheng Zhang

Contrastive visual pretraining based on the instance discrimination pretext task has made significant progress. Notably, recent work on unsupervised pretraining has shown to surpass the supervised counterpart for finetuning downstream…

计算机视觉与模式识别 · 计算机科学 2021-01-20 Nanxuan Zhao , Zhirong Wu , Rynson W. H. Lau , Stephen Lin

The need for a large amount of labeled data in the supervised setting has led recent studies to utilize self-supervised learning to pre-train deep neural networks using unlabeled data. Many self-supervised training strategies have been…

计算机视觉与模式识别 · 计算机科学 2022-04-06 Mojtaba Bahrami , Mahsa Ghorbani , Nassir Navab

Foundation models have recently gained attention within the field of machine learning thanks to its efficiency in broad data processing. While researchers had attempted to extend this success to time series models, the main challenge is…

机器学习 · 计算机科学 2023-11-22 Trang H. Tran , Lam M. Nguyen , Kyongmin Yeo , Nam Nguyen , Roman Vaculin

In this study, we investigated whether self-supervised pretraining could produce a neural network feature extractor applicable to multiple classification tasks in B-mode lung ultrasound analysis. When fine-tuning on three lung ultrasound…

计算机视觉与模式识别 · 计算机科学 2023-09-07 Blake VanBerlo , Brian Li , Jesse Hoey , Alexander Wong