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Solving time-dependent Partial Differential Equations (PDEs) using a densely discretized spatial domain is a fundamental problem in various scientific and engineering disciplines, including modeling climate phenomena and fluid dynamics.…

Machine Learning · Computer Science 2025-10-24 Jan Hagnberger , Daniel Musekamp , Mathias Niepert

Recent advance in Dense Retrieval (DR) techniques has significantly improved the effectiveness of first-stage retrieval. Trained with large-scale supervised data, DR models can encode queries and documents into a low-dimensional dense space…

Information Retrieval · Computer Science 2022-08-18 Jingtao Zhan , Qingyao Ai , Yiqun Liu , Jiaxin Mao , Xiaohui Xie , Min Zhang , Shaoping Ma

The learning rate warmup heuristic achieves remarkable success in stabilizing training, accelerating convergence and improving generalization for adaptive stochastic optimization algorithms like RMSprop and Adam. Here, we study its…

Machine Learning · Computer Science 2021-10-27 Liyuan Liu , Haoming Jiang , Pengcheng He , Weizhu Chen , Xiaodong Liu , Jianfeng Gao , Jiawei Han

We introduce Autoregressive Diffusion Models (ARDMs), a model class encompassing and generalizing order-agnostic autoregressive models (Uria et al., 2014) and absorbing discrete diffusion (Austin et al., 2021), which we show are special…

Machine Learning · Computer Science 2022-02-03 Emiel Hoogeboom , Alexey A. Gritsenko , Jasmijn Bastings , Ben Poole , Rianne van den Berg , Tim Salimans

Foundation models are deep neural networks (such as GPT-5, Gemini~3, and Opus~4) trained on large datasets that can perform diverse downstream tasks -- text and code generation, question answering, summarization, image classification, and…

Machine Learning · Computer Science 2026-05-01 Logan G Wright , Tianyu Wang , Tatsuhiro Onodera , Peter L. McMahon

Current expectations from training deep learning models with gradient-based methods include: 1) transparency; 2) high convergence rates; 3) high inductive biases. While the state-of-art methods with adaptive learning rate schedules are…

Machine Learning · Computer Science 2020-08-11 Ilona Kulikovskikh , Tarzan Legović

Diffusion Models represent a significant advancement in generative modeling, employing a dual-phase process that first degrades domain-specific information via Gaussian noise and restores it through a trainable model. This framework enables…

Neural and Evolutionary Computing · Computer Science 2024-11-21 Benedikt Hartl , Yanbo Zhang , Hananel Hazan , Michael Levin

While deep learning has revolutionized the prediction of rigid protein structures, modelling the conformational ensembles of Intrinsically Disordered Proteins (IDPs) remains a key frontier. Current AI paradigms present a trade-off: Protein…

Biomolecules · Quantitative Biology 2025-12-19 Eoin Quinn , Marco Carobene , Jean Quentin , Sebastien Boyer , Miguel Arbesú , Oliver Bent

Numerous deep learning-based solutions have been developed for the automatic recognition of breast cancer using mammography images. However, their performance often declines when applied to data from different domains, primarily due to…

We introduce a generative smoothness regularization on manifolds (SToRM) model for the recovery of dynamic image data from highly undersampled measurements. The model assumes that the images in the dataset are non-linear mappings of…

Image and Video Processing · Electrical Eng. & Systems 2021-03-12 Qing Zou , Abdul Haseeb Ahmed , Prashant Nagpal , Stanley Kruger , Mathews Jacob

Deep artificial neural networks (DNNs) are typically trained via gradient-based learning algorithms, namely backpropagation. Evolution strategies (ES) can rival backprop-based algorithms such as Q-learning and policy gradients on…

Neural and Evolutionary Computing · Computer Science 2018-04-24 Felipe Petroski Such , Vashisht Madhavan , Edoardo Conti , Joel Lehman , Kenneth O. Stanley , Jeff Clune

The simplicity of gradient descent (GD) made it the default method for training ever-deeper and complex neural networks. Both loss functions and architectures are often explicitly tuned to be amenable to this basic local optimization. In…

Machine Learning · Computer Science 2019-04-30 Dmitrii Marin , Meng Tang , Ismail Ben Ayed , Yuri Boykov

This paper presents a novel neural network training approach for faster convergence and better generalization abilities in deep reinforcement learning. Particularly, we focus on the enhancement of training and evaluation performance in…

Machine Learning · Computer Science 2020-05-26 Mohammed Sharafath Abdul Hameed , Gavneet Singh Chadha , Andreas Schwung , Steven X. Ding

Despite exceptional predictive performance of Deep sequence models (DSMs), the main concern of their deployment centers around the lack of uncertainty awareness. In contrast, probabilistic models quantify the uncertainty associated with…

Machine Learning · Computer Science 2026-03-03 Wenlong Chen

Adversarial training (AT) is widely considered the state-of-the-art technique for improving the robustness of deep neural networks (DNNs) against adversarial examples (AE). Nevertheless, recent studies have revealed that adversarially…

Machine Learning · Computer Science 2023-08-04 Chenhao Lin , Xiang Ji , Yulong Yang , Qian Li , Chao Shen , Run Wang , Liming Fang

In many real-world applications of Machine Learning it is of paramount importance not only to provide accurate predictions, but also to ensure certain levels of robustness. Adversarial Training is a training procedure aiming at providing…

Machine Learning · Computer Science 2019-10-09 Matteo Terzi , Gian Antonio Susto , Pratik Chaudhari

Diffusion Models~(DMs) have emerged as the dominant approach in Generative Artificial Intelligence (GenAI), owing to their remarkable performance in tasks such as text-to-image synthesis. However, practical DMs, such as stable diffusion,…

Machine Learning · Computer Science 2025-08-18 Xuhui Fan , Zhangkai Wu , Hongyu Wu

Simultaneously optimizing multiple, frequently conflicting, molecular properties is a key bottleneck in the development of novel therapeutics. Although a promising approach, the efficacy of multi-task learning is often compromised by…

Machine Learning · Computer Science 2025-10-01 Mason Minot , Gisbert Schneider

Optimization algorithms with momentum, e.g., (ADAM), have been widely used for building deep learning models due to the faster convergence rates compared with stochastic gradient descent (SGD). Momentum helps accelerate SGD in the relevant…

Machine Learning · Computer Science 2020-01-24 Jiyang Bai , Yuxiang Ren , Jiawei Zhang

Domain adaptation tackles the problem of transferring knowledge from a label-rich source domain to a label-scarce or even unlabeled target domain. Recently domain-adversarial training (DAT) has shown promising capacity to learn a…

Machine Learning · Computer Science 2020-03-31 Jianfei Yang , Han Zou , Yuxun Zhou , Lihua Xie
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