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Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…

Biomolecules · Quantitative Biology 2023-08-25 Nikolai Schapin , Maciej Majewski , Alejandro Varela , Carlos Arroniz , Gianni De Fabritiis

In recent years, a myriad of advanced results have been reported in the community of imitation learning, ranging from parametric to non-parametric, probabilistic to non-probabilistic and Bayesian to frequentist approaches. Meanwhile, ample…

Machine Learning · Computer Science 2019-09-18 Yanlong Huang , Darwin G. Caldwell

Deep Metric Learning (DML) aims to find representations suitable for zero-shot transfer to a priori unknown test distributions. However, common evaluation protocols only test a single, fixed data split in which train and test classes are…

Machine Learning · Computer Science 2021-11-30 Timo Milbich , Karsten Roth , Samarth Sinha , Ludwig Schmidt , Marzyeh Ghassemi , Björn Ommer

Metric learning minimizes the gap between similar (positive) pairs of data points and increases the separation of dissimilar (negative) pairs, aiming at capturing the underlying data structure and enhancing the performance of tasks like…

Sound · Computer Science 2024-04-24 Donghuo Zeng , Yanan Wang , Kazushi Ikeda , Yi Yu

Real-world sensor-based learning systems require uncertainty estimation that is both reliable and computationally efficient. Evidential Deep Learning (EDL) provides single-pass uncertainty estimation by modeling the class probabilities via…

Machine Learning · Computer Science 2026-05-22 Berk Hayta , Hannah Laus , Simon Mittermaier , Felix Krahmer

One of the arguments to explain the success of deep learning is the powerful approximation capacity of deep neural networks. Such capacity is generally accompanied by the explosive growth of the number of parameters, which, in turn, leads…

Machine Learning · Computer Science 2022-09-15 Zuowei Shen , Haizhao Yang , Shijun Zhang

Meta-learning enables a model to learn from very limited data to undertake a new task. In this paper, we study the general meta-learning with adversarial samples. We present a meta-learning algorithm, ADML (ADversarial Meta-Learner), which…

Machine Learning · Computer Science 2020-06-23 Chengxiang Yin , Jian Tang , Zhiyuan Xu , Yanzhi Wang

Deep metric learning has been widely applied in many computer vision tasks, and recently, it is more attractive in \emph{zero-shot image retrieval and clustering}(ZSRC) where a good embedding is requested such that the unseen classes can be…

Computer Vision and Pattern Recognition · Computer Science 2019-01-23 Binghui Chen , Weihong Deng

Model Agnostic Meta Learning or MAML has become the standard for few-shot learning as a meta-learning problem. MAML is simple and can be applied to any model, as its name suggests. However, it often suffers from instability and…

Machine Learning · Computer Science 2024-11-04 JuneYoung Park , MinJae Kang

The inability of Machine Learning (ML) models to successfully extrapolate correct predictions from out-of-distribution (OoD) samples is a major hindrance to the application of ML in critical applications. Until the generalization ability of…

Computer Vision and Pattern Recognition · Computer Science 2020-04-01 Mark Philip Philipsen , Thomas Baltzer Moeslund

Deep neural networks (DNN) with a huge number of adjustable parameters remain largely black boxes. To shed light on the hidden layers of DNN, we study supervised learning by a DNN of width $N$ and depth $L$ consisting of $NL$ perceptrons…

Disordered Systems and Neural Networks · Physics 2023-08-01 Hajime Yoshino

Deep metric learning has attracted much attention in recent years, due to seamlessly combining the distance metric learning and deep neural network. Many endeavors are devoted to design different pair-based angular loss functions, which…

Computer Vision and Pattern Recognition · Computer Science 2020-11-06 Dingyi Zhang , Yingming Li , Zhongfei Zhang

Modern challenges of robustness, fairness, and decision-making in machine learning have led to the formulation of multi-distribution learning (MDL) frameworks in which a predictor is optimized across multiple distributions. We study the…

Machine Learning · Computer Science 2024-12-19 Rajeev Verma , Volker Fischer , Eric Nalisnick

Deep networks are well-known to be fragile to adversarial attacks. We conduct an empirical analysis of deep representations under the state-of-the-art attack method called PGD, and find that the attack causes the internal representation to…

Machine Learning · Computer Science 2019-10-29 Chengzhi Mao , Ziyuan Zhong , Junfeng Yang , Carl Vondrick , Baishakhi Ray

This paper revisits Deep Mutual Learning (DML), a simple yet effective computing paradigm. We propose using R\'{e}nyi divergence instead of the KL divergence, which is more flexible and tunable, to improve vanilla DML. This modification is…

Machine Learning · Computer Science 2024-09-19 Weipeng Huang , Junjie Tao , Changbo Deng , Ming Fan , Wenqiang Wan , Qi Xiong , Guangyuan Piao

Over the past decade, the dominance of deep learning has prevailed across various domains of artificial intelligence, including natural language processing, computer vision, and biomedical signal processing. While there have been remarkable…

Computer Vision and Pattern Recognition · Computer Science 2024-04-15 Hou-I Liu , Marco Galindo , Hongxia Xie , Lai-Kuan Wong , Hong-Han Shuai , Yung-Hui Li , Wen-Huang Cheng

Dropout Regularization, serving to reduce variance, is nearly ubiquitous in Deep Learning models. We explore the relationship between the dropout rate and model complexity by training 2,000 neural networks configured with random…

Machine Learning · Computer Science 2021-08-30 Christopher Sun , Jai Sharma , Milind Maiti

Probabilistic graphical modeling (PGM) provides a framework for formulating an interpretable generative process of data and expressing uncertainty about unknowns, but it lacks flexibility. Deep learning (DL) is an alternative framework for…

Machine Learning · Statistics 2021-04-27 Adji B. Dieng

By transferring knowledge learned from seen/previous tasks, meta learning aims to generalize well to unseen/future tasks. Existing meta-learning approaches have shown promising empirical performance on various multiclass classification…

Machine Learning · Computer Science 2020-12-04 Jiechao Guan , Zhiwu Lu , Tao Xiang , Timothy Hospedales

In this work we develop a novel approach using deep neural networks to reconstruct the conductivity distribution in elliptic problems from one measurement of the solution over the whole domain. The approach is based on a mixed reformulation…

Numerical Analysis · Mathematics 2023-12-20 Bangti Jin , Xiyao Li , Qimeng Quan , Zhi Zhou
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