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Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Chemical Physics · Physics 2021-12-10 Ruoxi Sun , Hanjun Dai , Li Li , Steven Kearnes , Bo Dai

Performance-critical machine learning models should be robust to input perturbations not seen during training. Adversarial training is a method for improving a model's robustness to some perturbations by including them in the training…

Machine Learning · Computer Science 2018-07-24 Angus Galloway , Thomas Tanay , Graham W. Taylor

This work proposes a unified control architecture that couples a Reinforcement Learning (RL)-driven controller with a disturbance-rejection Extended State Observer (ESO), complemented by an Event-Triggered Mechanism (ETM) to limit…

Optimization and Control · Mathematics 2026-01-01 Ningwei Bai , Chi Pui Chan , Qichen Yin , Tengyang Gong , Yunda Yan , Zezhi Tang

Adversarial training is an effective learning technique to improve the robustness of deep neural networks. In this study, the influence of adversarial training on deep learning models in terms of fairness, robustness, and generalization is…

Machine Learning · Computer Science 2023-05-19 Xiaoling Zhou , Nan Yang , Ou Wu

The security of deep learning (DL) systems is an extremely important field of study as they are being deployed in several applications due to their ever-improving performance to solve challenging tasks. Despite overwhelming promises, the…

Machine Learning · Computer Science 2022-08-19 Manaar Alam , Shubhajit Datta , Debdeep Mukhopadhyay , Arijit Mondal , Partha Pratim Chakrabarti

Deep Neural Networks (DNNs) are often criticized for being susceptible to adversarial attacks. Most successful defense strategies adopt adversarial training or random input transformations that typically require retraining or fine-tuning…

Computer Vision and Pattern Recognition · Computer Science 2021-11-25 Lokender Tiwari , Anish Madan , Saket Anand , Subhashis Banerjee

Energy-based models (EBMs) are a simple yet powerful framework for generative modeling. They are based on a trainable energy function which defines an associated Gibbs measure, and they can be trained and sampled from via well-established…

Machine Learning · Computer Science 2021-05-06 Carles Domingo-Enrich , Alberto Bietti , Eric Vanden-Eijnden , Joan Bruna

The field of adversarial robustness has attracted significant attention in machine learning. Contrary to the common approach of training models that are accurate in average case, it aims at training models that are accurate for worst case…

Machine Learning · Computer Science 2020-10-12 Oriol Barbany Mayor

In this paper we propose a new family of algorithms, ATENT, for training adversarially robust deep neural networks. We formulate a new loss function that is equipped with an additional entropic regularization. Our loss function considers…

Machine Learning · Computer Science 2021-02-22 Gauri Jagatap , Ameya Joshi , Animesh Basak Chowdhury , Siddharth Garg , Chinmay Hegde

Catastrophic overfitting (CO) in single-step adversarial training (AT) results in abrupt drops in the adversarial test accuracy (even down to 0%). For models trained with multi-step AT, it has been observed that the loss function behaves…

Machine Learning · Computer Science 2024-02-29 Elias Abad Rocamora , Fanghui Liu , Grigorios G. Chrysos , Pablo M. Olmos , Volkan Cevher

Adversarial training (AT) is currently one of the most successful methods to obtain the adversarial robustness of deep neural networks. However, the phenomenon of robust overfitting, i.e., the robustness starts to decrease significantly…

Machine Learning · Computer Science 2021-12-23 Jihoon Tack , Sihyun Yu , Jongheon Jeong , Minseon Kim , Sung Ju Hwang , Jinwoo Shin

While many defences against adversarial examples have been proposed, finding robust machine learning models is still an open problem. The most compelling defence to date is adversarial training and consists of complementing the training…

Machine Learning · Computer Science 2021-05-27 Alex Serban , Erik Poll , Joost Visser

Energy based models (EBMs) are appealing due to their generality and simplicity in likelihood modeling, but have been traditionally difficult to train. We present techniques to scale MCMC based EBM training on continuous neural networks,…

Machine Learning · Computer Science 2020-07-01 Yilun Du , Igor Mordatch

Most previous works usually explained adversarial examples from several specific perspectives, lacking relatively integral comprehension about this problem. In this paper, we present a systematic study on adversarial examples from three…

Machine Learning · Computer Science 2019-03-01 Ke Sun , Zhanxing Zhu , Zhouchen Lin

Adversarial examples have been shown to be the severe threat to deep neural networks (DNNs). One of the most effective adversarial defense methods is adversarial training (AT) through minimizing the adversarial risk $R_{adv}$, which…

Machine Learning · Computer Science 2020-06-17 Yiming Li , Baoyuan Wu , Yan Feng , Yanbo Fan , Yong Jiang , Zhifeng Li , Shutao Xia

Adversarial training (AT) refers to integrating adversarial examples -- inputs altered with imperceptible perturbations that can significantly impact model predictions -- into the training process. Recent studies have demonstrated the…

Machine Learning · Computer Science 2024-10-22 Mengnan Zhao , Lihe Zhang , Jingwen Ye , Huchuan Lu , Baocai Yin , Xinchao Wang

This paper studies the fundamental learning problem of the energy-based model (EBM). Learning the EBM can be achieved using the maximum likelihood estimation (MLE), which typically involves the Markov Chain Monte Carlo (MCMC) sampling, such…

Machine Learning · Computer Science 2023-12-06 Jiali Cui , Tian Han

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

Adversarial training aims to defend against adversaries: malicious opponents whose sole aim is to harm predictive performance in any way possible. This presents a rather harsh perspective, which we assert results in unnecessarily…

Machine Learning · Computer Science 2025-06-10 Maayan Ehrenberg , Roy Ganz , Nir Rosenfeld

Training energy-based models (EBMs) on discrete spaces is challenging because sampling over such spaces can be difficult. We propose to train discrete EBMs with energy discrepancy (ED), a novel type of contrastive loss functional which only…

Machine Learning · Statistics 2023-07-18 Tobias Schröder , Zijing Ou , Yingzhen Li , Andrew B. Duncan