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Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulations. Here we describe DeePMD-kit, a package written in…

Computational Physics · Physics 2018-05-23 Han Wang , Linfeng Zhang , Jiequn Han , Weinan E

Deep learning has contributed greatly to many successes in artificial intelligence in recent years. Today, it is possible to train models that have thousands of layers and hundreds of billions of parameters. Large-scale deep models have…

Machine Learning · Computer Science 2023-02-15 Konrad Zuchniak

Scene information plays a crucial role in trajectory forecasting systems for autonomous driving by providing semantic clues and constraints on potential future paths of traffic agents. Prevalent trajectory prediction techniques often take…

Computer Vision and Pattern Recognition · Computer Science 2023-06-27 Yuning Wang , Pu Zhang , Lei Bai , Jianru Xue

Knowledge distillation, the technique of transferring knowledge from large, complex models to smaller ones, marks a pivotal step towards efficient AI deployment. Distilling Step-by-Step~(DSS), a novel method utilizing chain-of-thought~(CoT)…

Computation and Language · Computer Science 2024-06-11 Xin Chen , Hanxian Huang , Yanjun Gao , Yi Wang , Jishen Zhao , Ke Ding

This paper studies the potential of distilling knowledge from pre-trained models, especially Masked Autoencoders. Our approach is simple: in addition to optimizing the pixel reconstruction loss on masked inputs, we minimize the distance…

Computer Vision and Pattern Recognition · Computer Science 2022-11-11 Yutong Bai , Zeyu Wang , Junfei Xiao , Chen Wei , Huiyu Wang , Alan Yuille , Yuyin Zhou , Cihang Xie

Answering complex real-world questions requires step-by-step retrieval and integration of relevant information to generate well-grounded responses. However, existing knowledge distillation methods overlook the need for different reasoning…

Computation and Language · Computer Science 2025-10-10 Kyumin Lee , Minjin Jeon , Sanghwan Jang , Hwanjo Yu

Many existing studies on knowledge distillation have focused on methods in which a student model mimics a teacher model well. Simply imitating the teacher's knowledge, however, is not sufficient for the student to surpass that of the…

Computer Vision and Pattern Recognition · Computer Science 2023-04-19 Jihyeon Seo , Kyusam Oh , Chanho Min , Yongkeun Yun , Sungwoo Cho

Improving the performance of semantic segmentation models using multispectral information is crucial, especially for environments with low-light and adverse conditions. Multi-modal fusion techniques pursue either the learning of…

Computer Vision and Pattern Recognition · Computer Science 2023-12-06 Aniruddh Sikdar , Jayant Teotia , Suresh Sundaram

In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a framework for identifying the RC by applying deep learning…

Chemical Physics · Physics 2026-03-27 Toshifumi Mori , Kei-ichi Okazaki , Kang Kim , Nobuyuki Matubayasi

Distribution Matching Distillation (DMD) distills score-based generative models into efficient one-step generators, without requiring a one-to-one correspondence with the sampling trajectories of their teachers. Yet, the limited capacity of…

Computer Vision and Pattern Recognition · Computer Science 2026-03-26 Xiangyu Fan , Zesong Qiu , Zhuguanyu Wu , Fanzhou Wang , Zhiqian Lin , Tianxiang Ren , Dahua Lin , Ruihao Gong , Lei Yang

Incremental learning targets at achieving good performance on new categories without forgetting old ones. Knowledge distillation has been shown critical in preserving the performance on old classes. Conventional methods, however,…

Computer Vision and Pattern Recognition · Computer Science 2020-09-08 Peng Zhou , Long Mai , Jianming Zhang , Ning Xu , Zuxuan Wu , Larry S. Davis

In natural language processing (NLP) tasks, slow inference speed and huge footprints in GPU usage remain the bottleneck of applying pre-trained deep models in production. As a popular method for model compression, knowledge distillation…

Computation and Language · Computer Science 2020-12-15 Fei Yuan , Linjun Shou , Jian Pei , Wutao Lin , Ming Gong , Yan Fu , Daxin Jiang

High-quality annotation of fine-grained visual categories demands great expert knowledge, which is taxing and time consuming. Alternatively, learning fine-grained visual representation from enormous unlabeled images (e.g., species, brands)…

Computer Vision and Pattern Recognition · Computer Science 2025-06-25 Qi Bi , Wei Ji , Jingjun Yi , Haolan Zhan , Gui-Song Xia

The number of traffic accidents has been continuously increasing in recent years worldwide. Many accidents are caused by distracted drivers, who take their attention away from driving. Motivated by the success of Convolutional Neural…

Computer Vision and Pattern Recognition · Computer Science 2023-02-10 Dichao Liu , Toshihiko Yamasaki , Yu Wang , Kenji Mase , Jien Kato

The typically rugged nature of molecular free energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free energy barriers. Enhanced sampling techniques can improve phase…

Biomolecules · Quantitative Biology 2023-08-21 Nicholas S. M. Herringer , Siva Dasetty , Diya Gandhi , Junhee Lee , Andrew L. Ferguson

In the past few years, transformers have achieved promising performances on various computer vision tasks. Unfortunately, the immense inference overhead of most existing vision transformers withholds their from being deployed on edge…

Computer Vision and Pattern Recognition · Computer Science 2022-06-03 Zhiwei Hao , Jianyuan Guo , Ding Jia , Kai Han , Yehui Tang , Chao Zhang , Han Hu , Yunhe Wang

Discrete diffusion models (DDMs) have shown powerful generation ability for discrete data modalities like text and molecules. However, their practical application is hindered by inefficient sampling, requiring a large number of sampling…

Machine Learning · Computer Science 2025-09-25 Feiyang Fu , Tongxian Guo , Zhaoqiang Liu

Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoencoders to enhance sampling in molecular simulations. RAVE…

Chemical Physics · Physics 2018-02-13 Joao Marcelo Lamim Ribeiro , Pablo Bravo Collado , Yihang Wang , Pratyush Tiwary

The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational resources. Many such methods rely on the identification of an…

Computational Physics · Physics 2022-06-08 Luigi Bonati , GiovanniMaria Piccini , Michele Parrinello

Over the last decade, Convolutional Neural Network (CNN) models have been highly successful in solving complex vision problems. However, these deep models are perceived as "black box" methods considering the lack of understanding of their…

Computer Vision and Pattern Recognition · Computer Science 2018-11-13 Aditya Chattopadhyay , Anirban Sarkar , Prantik Howlader , Vineeth N Balasubramanian