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Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative neural network on a structural ensemble of a drug-target…

Machine Learning · Computer Science 2022-05-24 N. Joseph Tatro , Payel Das , Pin-Yu Chen , Vijil Chenthamarakshan , Rongjie Lai

Masked Autoencoding (MAE) has emerged as an effective approach for pre-training representations across multiple domains. In contrast to discrete tokens in natural languages, the input for image MAE is continuous and subject to additional…

Computer Vision and Pattern Recognition · Computer Science 2022-10-14 Ronghang Hu , Shoubhik Debnath , Saining Xie , Xinlei Chen

Analysis of molecular scale interactions and chemical structure offers an enormous opportunity to tune material properties for targeted applications. However, designing materials from molecular scale is a grand challenge owing to the…

Materials Science · Physics 2021-11-19 Praneeth S Ramesh , Tarak K Patra

Cancer is a heterogeneous disease with diverse molecular etiologies and outcomes. The Cancer Genome Atlas (TCGA) has released a large compendium of over 10,000 tumors with RNA-seq gene expression measurements. Gene expression captures the…

Genomics · Quantitative Biology 2017-11-15 Gregory P. Way , Casey S. Greene

In principle, applying variational autoencoders (VAEs) to sequential data offers a method for controlled sequence generation, manipulation, and structured representation learning. However, training sequence VAEs is challenging:…

Machine Learning · Computer Science 2022-12-19 Đorđe Miladinović , Kumar Shridhar , Kushal Jain , Max B. Paulus , Joachim M. Buhmann , Mrinmaya Sachan , Carl Allen

In this work, we develop new self-learning techniques with an attention-based sequence-to-sequence (seq2seq) model for automatic speech recognition (ASR). For untranscribed speech data, the hypothesis from an ASR system must be used as a…

Computation and Language · Computer Science 2021-12-23 Kenichi Kumatani , Dimitrios Dimitriadis , Yashesh Gaur , Robert Gmyr , Sefik Emre Eskimez , Jinyu Li , Michael Zeng

Multiple modalities often co-occur when describing natural phenomena. Learning a joint representation of these modalities should yield deeper and more useful representations. Previous generative approaches to multi-modal input either do not…

Machine Learning · Computer Science 2018-11-13 Mike Wu , Noah Goodman

The variational autoencoder (VAE) is a popular deep latent variable model used to analyse high-dimensional datasets by learning a low-dimensional latent representation of the data. It simultaneously learns a generative model and an…

Machine Learning · Computer Science 2023-11-21 Mine Öğretir , Siddharth Ramchandran , Dimitrios Papatheodorou , Harri Lähdesmäki

Medical image analysis requires substantial labeled data for model training, yet expert annotation is expensive and time-consuming. Active learning (AL) addresses this challenge by strategically selecting the most informative samples for…

Image and Video Processing · Electrical Eng. & Systems 2026-03-06 Ifrat Ikhtear Uddin , Longwei Wang , Xiao Qin , Yang Zhou , KC Santosh

Learning interpretable representations of data remains a central challenge in deep learning. When training a deep generative model, the observed data are often associated with certain categorical labels, and, in parallel with learning to…

Machine Learning · Computer Science 2019-10-01 Yifan Xue , Michael Ding , Xinghua Lu

Multimodal variational autoencoders (VAEs) have emerged as a powerful framework for survival risk modeling in multiple myeloma by integrating heterogeneous omics and clinical data. However, when trained under survival supervision, standard…

Machine Learning · Computer Science 2026-04-09 Zixuan Chen , Heng Zhang , YuPeng Qin , WenPeng Xing , Qiang Wang , Da Wang , Changting Lin , Meng Han

Active learning reduces annotation costs in medical imaging by strategically selecting the most informative samples for labeling. However, individual acquisition strategies often exhibit inconsistent behavior across different stages of the…

Computer Vision and Pattern Recognition · Computer Science 2025-11-20 Nishchala Thakur , Swati Kochhar , Deepti R. Bathula , Sukrit Gupta

The outbreak of COVID-19 caused millions of deaths worldwide, and the number of total infections is still rising. It is necessary to identify some potentially effective drugs that can be used to prevent the development of severe symptoms or…

Molecular Networks · Quantitative Biology 2022-09-07 Fan Hu , Jiaxin Jiang , Peng Yin

Multimodal Variational Autoencoders have emerged as a popular tool to extract effective representations from rich multimodal data. However, such models rely on fusion strategies in latent space that destroy the joint statistical structure…

Machine Learning · Computer Science 2026-03-03 Federico Caretti , Guido Sanguinetti

Integrating physics models within machine learning models holds considerable promise toward learning robust models with improved interpretability and abilities to extrapolate. In this work, we focus on the integration of incomplete physics…

Machine Learning · Computer Science 2021-10-28 Naoya Takeishi , Alexandros Kalousis

Variational autoencoders (VAEs) have recently been used for unsupervised disentanglement learning of complex density distributions. Numerous variants exist to encourage disentanglement in latent space while improving reconstruction.…

Machine Learning · Statistics 2022-06-10 Kenneth Ezukwoke , Anis Hoayek , Mireille Batton-Hubert , Xavier Boucher

Design of experiments (DOE) is playing an essential role in learning and improving a variety of objects and processes. The article discusses the application of unsupervised machine learning to support the pragmatic designs of complex…

Machine Learning · Computer Science 2021-10-07 Alex Glushkovsky

Active learning (AL) is a prominent technique for reducing the annotation effort required for training machine learning models. Deep learning offers a solution for several essential obstacles to deploying AL in practice but introduces many…

Computation and Language · Computer Science 2022-05-10 Akim Tsvigun , Artem Shelmanov , Gleb Kuzmin , Leonid Sanochkin , Daniil Larionov , Gleb Gusev , Manvel Avetisian , Leonid Zhukov

The vector quantization is a widely used method to map continuous representation to discrete space and has important application in tokenization for generative mode, bottlenecking information and many other tasks in machine learning. Vector…

Machine Learning · Computer Science 2024-10-15 Mingyuan Yan , Jiawei Wu , Rushi Shah , Dianbo Liu

The application of deep learning in survival analysis (SA) allows utilizing unstructured and high-dimensional data types uncommon in traditional survival methods. This allows to advance methods in fields such as digital health, predictive…

Machine Learning · Computer Science 2021-11-18 Tobias Weber , Michael Ingrisch , Bernd Bischl , David Rügamer
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