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Retrosynthesis analysis is a critical task in organic chemistry central to many important industries. Previously, various machine learning approaches have achieved promising results on this task by representing output molecules as strings…

Quantitative Methods · Quantitative Biology 2022-09-20 Lei Fang , Junren Li , Ming Zhao , Li Tan , Jian-Guang Lou

Protein structure prediction and folding are fundamental to understanding biology, with recent deep learning advances reshaping the field. Diffusion-based generative models have revolutionized protein design, enabling the creation of novel…

Machine Learning · Computer Science 2025-10-01 Yogesh Verma , Markus Heinonen , Vikas Garg

The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…

Quantitative Methods · Quantitative Biology 2021-12-02 Wei-Cheng Tseng , Po-Han Chi , Jia-Hua Wu , Min Sun

Transcriptomic foundation models pretrained with masked language modeling can achieve low pretraining loss yet produce poor cell representations for downstream tasks. We introduce whole-cell expression decoding (WCED), where models…

Autoencoders exhibit impressive abilities to embed the data manifold into a low-dimensional latent space, making them a staple of representation learning methods. However, without explicit supervision, which is often unavailable, the…

Machine Learning · Computer Science 2023-01-12 Felix Leeb , Stefan Bauer , Michel Besserve , Bernhard Schölkopf

The (variational) graph auto-encoder is widely used to learn representations for graph-structured data. However, the formation of real-world graphs is a complicated and heterogeneous process influenced by latent factors. Existing encoders…

Machine Learning · Computer Science 2024-07-17 Di Fan , Chuanhou Gao

In this work we propose a novel model-based deep convolutional autoencoder that addresses the highly challenging problem of reconstructing a 3D human face from a single in-the-wild color image. To this end, we combine a convolutional…

Computer Vision and Pattern Recognition · Computer Science 2017-12-11 Ayush Tewari , Michael Zollhöfer , Hyeongwoo Kim , Pablo Garrido , Florian Bernard , Patrick Pérez , Christian Theobalt

This paper introduces a new nonlinear dictionary learning method for histograms in the probability simplex. The method leverages optimal transport theory, in the sense that our aim is to reconstruct histograms using so-called displacement…

PET imaging is an invaluable tool in clinical settings as it captures the functional activity of both healthy anatomy and cancerous lesions. Developing automatic lesion segmentation methods for PET images is crucial since manual lesion…

Image and Video Processing · Electrical Eng. & Systems 2024-11-05 Tanya Gatsak , Kumar Abhishek , Hanene Ben Yedder , Saeid Asgari Taghanaki , Ghassan Hamarneh

Humans have a remarkable ability to disentangle complex sensory inputs (e.g., image, text) into simple factors of variation (e.g., shape, color) without much supervision. This ability has inspired many works that attempt to solve the…

Machine Learning · Computer Science 2024-12-25 Kartik Ahuja , Divyat Mahajan , Vasilis Syrgkanis , Ioannis Mitliagkas

Autoencoders are techniques for data representation learning based on artificial neural networks. Differently to other feature learning methods which may be focused on finding specific transformations of the feature space, they can be…

Machine Learning · Computer Science 2020-05-12 David Charte , Francisco Charte , María J. del Jesus , Francisco Herrera

Deep neural networks have shown exceptional learning capability and generalizability in the source domain when massive labeled data is provided. However, the well-trained models often fail in the target domain due to the domain shift.…

Computer Vision and Pattern Recognition · Computer Science 2020-09-08 Chenyu You , Junlin Yang , Julius Chapiro , James S. Duncan

A core challenge in Machine Learning is to learn to disentangle natural factors of variation in data (e.g. object shape vs. pose). A popular approach to disentanglement consists in learning to map each of these factors to distinct subspaces…

Machine Learning · Computer Science 2021-02-11 Diane Bouchacourt , Mark Ibrahim , Stéphane Deny

Tensor decomposition of high-dimensional data often struggles to capture semantically or physically meaningful structures, particularly when relying on reconstruction objectives and fixed-rank constraints. We introduce a no-rank tensor…

Machine Learning · Computer Science 2026-03-03 Maryam Bagherian

An autoencoder is a neural network which data projects to and from a lower dimensional latent space, where this data is easier to understand and model. The autoencoder consists of two sub-networks, the encoder and the decoder, which carry…

Computer Vision and Pattern Recognition · Computer Science 2019-04-03 Saïd Ladjal , Alasdair Newson , Chi-Hieu Pham

This paper addresses two crucial problems of learning disentangled image representations, namely controlling the degree of disentanglement during image editing, and balancing the disentanglement strength and the reconstruction quality. To…

Machine Learning · Computer Science 2020-06-23 Zengjie Song , Oluwasanmi Koyejo , Jiangshe Zhang

Inverse protein folding, the process of designing sequences that fold into a specific 3D structure, is crucial in bio-engineering and drug discovery. Traditional methods rely on experimentally resolved structures, but these cover only a…

Biomolecules · Quantitative Biology 2023-11-27 Igor Melnyk , Aurelie Lozano , Payel Das , Vijil Chenthamarakshan

Noting the importance of factorizing (or disentangling) the latent space, we propose a novel, non-probabilistic disentangling framework for autoencoders, based on the principles of symmetry transformations in group-theory. To the best of…

Machine Learning · Computer Science 2022-04-14 Jaehoon Cha , Jeyan Thiyagalingam

Disentangled visual representations have largely been studied with generative models such as Variational AutoEncoders (VAEs). While prior work has focused on generative methods for disentangled representation learning, these approaches do…

Computer Vision and Pattern Recognition · Computer Science 2021-08-17 Andrea Burns , Aaron Sarna , Dilip Krishnan , Aaron Maschinot

We present a framework for learning disentangled and interpretable jointly continuous and discrete representations in an unsupervised manner. By augmenting the continuous latent distribution of variational autoencoders with a relaxed…

Machine Learning · Statistics 2018-10-23 Emilien Dupont
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