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Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

Machine Learning · Computer Science 2021-08-31 Daniel Schwalbe-Koda , Aik Rui Tan , Rafael Gómez-Bombarelli

We propose self-adaptive training -- a unified training algorithm that dynamically calibrates and enhances training processes by model predictions without incurring an extra computational cost -- to advance both supervised and…

Machine Learning · Computer Science 2022-10-17 Lang Huang , Chao Zhang , Hongyang Zhang

Classification, the process of assigning a label (or class) to an observation given its features, is a common task in many applications. Nonetheless in most real-life applications, the labels can not be fully explained by the observed…

Machine Learning · Statistics 2018-11-07 Johan Barthélemy , Morgane Dumont , Timoteo Carletti

Modern deep learning tools are remarkably effective in addressing intricate problems. However, their operation as black-box models introduces increased uncertainty in predictions. Additionally, they contend with various challenges,…

Machine Learning · Computer Science 2024-04-09 Sourav Ganguly , Saprativa Bhattacharjee

We study nonparametric clustering of smooth random curves on the basis of the L2 gradient flow associated to a pseudo-density functional and we show that the clustering is well-defined both at the population and at the sample level. We…

Statistics Theory · Mathematics 2020-10-22 Mattia Ciollaro , Christopher R. Genovese , Daren Wang

Probabilistic mixture models have been widely used for different machine learning and pattern recognition tasks such as clustering, dimensionality reduction, and classification. In this paper, we focus on trying to solve the most common…

Machine Learning · Computer Science 2020-04-08 Gustavo A Valencia-Zapata , Daniel Mejia , Gerhard Klimeck , Michael Zentner , Okan Ersoy

We propose a novel algorithm for combined unit and layer pruning of deep neural networks that functions during training and without requiring a pre-trained network to apply. Our algorithm optimally trades-off learning accuracy and pruning…

Machine Learning · Computer Science 2025-07-17 Valentin Frank Ingmar Guenter , Athanasios Sideris

Learning deep representations to solve complex machine learning tasks has become the prominent trend in the past few years. Indeed, Deep Neural Networks are now the golden standard in domains as various as computer vision, natural language…

Machine Learning · Computer Science 2020-12-04 Vincent Gripon , Carlos Lassance , Ghouthi Boukli Hacene

Deep learning is computationally intensive, with significant efforts focused on reducing arithmetic complexity, particularly regarding energy consumption dominated by data movement. While existing literature emphasizes inference, training…

Machine Learning · Statistics 2025-06-09 Van Minh Nguyen , Cristian Ocampo , Aymen Askri , Louis Leconte , Ba-Hien Tran

Probabilistic deep learning is deep learning that accounts for uncertainty, both model uncertainty and data uncertainty. It is based on the use of probabilistic models and deep neural networks. We distinguish two approaches to probabilistic…

Machine Learning · Computer Science 2021-06-10 Daniel T. Chang

In the field of machine learning there is a growing interest towards more robust and generalizable algorithms. This is for example important to bridge the gap between the environment in which the training data was collected and the…

Machine Learning · Computer Science 2020-10-08 Wim Casteels , Peter Hellinckx

We propose a computationally efficient and high-performance classification algorithm by incorporating class structural information in analysis dictionary learning. To achieve more consistent classification, we associate a class…

Computer Vision and Pattern Recognition · Computer Science 2018-05-03 Wen Tang , Ashkan Panahi , Hamid Krim , Liyi Dai

Although the neural network (NN) technique plays an important role in machine learning, understanding the mechanism of NN models and the transparency of deep learning still require more basic research. In this study, we propose a novel…

Machine Learning · Computer Science 2023-11-10 Shuyue Guan , Murray Loew

We introduce a new family of deep neural network models. Instead of specifying a discrete sequence of hidden layers, we parameterize the derivative of the hidden state using a neural network. The output of the network is computed using a…

Machine Learning · Computer Science 2019-12-17 Ricky T. Q. Chen , Yulia Rubanova , Jesse Bettencourt , David Duvenaud

A discriminative structured analysis dictionary is proposed for the classification task. A structure of the union of subspaces (UoS) is integrated into the conventional analysis dictionary learning to enhance the capability of…

Computer Vision and Pattern Recognition · Computer Science 2019-09-17 Wen Tang , Ashkan Panahi , Hamid Krim , Liyi Dai

Recent innovations from machine learning allow for data unfolding, without binning and including correlations across many dimensions. We describe a set of known, upgraded, and new methods for ML-based unfolding. The performance of these…

The robustness and anomaly detection capability of neural networks are crucial topics for their safe adoption in the real-world. Moreover, the over-parameterization of recent networks comes with high computational costs and raises questions…

Machine Learning · Computer Science 2022-07-12 Morgane Ayle , Bertrand Charpentier , John Rachwan , Daniel Zügner , Simon Geisler , Stephan Günnemann

We develop information geometric techniques to understand the representations learned by deep networks when they are trained on different tasks using supervised, meta-, semi-supervised and contrastive learning. We shed light on the…

Machine Learning · Computer Science 2023-07-25 Rahul Ramesh , Jialin Mao , Itay Griniasty , Rubing Yang , Han Kheng Teoh , Mark Transtrum , James P. Sethna , Pratik Chaudhari

Deep neural networks have exhibited remarkable performance in various domains. However, the reliance of these models on spurious features has raised concerns about their reliability. A promising solution to this problem is last-layer…

Computer Vision and Pattern Recognition · Computer Science 2023-11-02 Mohammad Azizmalayeri , Reza Abbasi , Amir Hosein Haji Mohammad rezaie , Reihaneh Zohrabi , Mahdi Amiri , Mohammad Taghi Manzuri , Mohammad Hossein Rohban

We study the problem of learning differentiable functions expressed as programs in a domain-specific language. Such programmatic models can offer benefits such as composability and interpretability; however, learning them requires…

Machine Learning · Computer Science 2021-03-30 Ameesh Shah , Eric Zhan , Jennifer J. Sun , Abhinav Verma , Yisong Yue , Swarat Chaudhuri