相关论文: Improving VAE based molecular representations for …

Variational autoencoders were proven successful in domains such as computer vision and speech processing. Their adoption for modeling user preferences is still unexplored, although recently it is starting to gain attention in the current…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

An important challenge in emotion recognition is to develop methods that can leverage unlabeled training data. In this paper, we propose the VQ-MAE-AV model, a self-supervised multimodal model that leverages masked autoencoders to learn…

The manifold hypothesis states that high-dimensional data can be modeled as lying on or near a low-dimensional, nonlinear manifold. Variational Autoencoders (VAEs) approximate this manifold by learning mappings from low-dimensional latent…

Variational autoencoders (VAEs) combine latent variables with amortized variational inference, whose optimization usually converges into a trivial local optimum termed posterior collapse, especially in text modeling. By tracking the…

Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computationally costly and available training data sets are small, the…

In recent years, the field of machine learning has made phenomenal progress in the pursuit of simulating real-world data generation processes. One notable example of such success is the variational autoencoder (VAE). In this work, with a…

The use of machine learning in chemistry has become a common practice. At the same time, despite the success of modern machine learning methods, the lack of data limits their use. Using a transfer learning methodology can help solve this…

Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…

Recommending appropriate tags to items can facilitate content organization, retrieval, consumption and other applications, where hybrid tag recommender systems have been utilized to integrate collaborative information and content…

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D…

We introduce a composition-weighted symbolic regression framework for interpretable prediction of materials properties directly from chemical composition. The method jointly learns analytical functional forms and task-dependent elemental…

Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining and validating current methods. Existing molecular property…

Variational auto-encoders (VAEs) are a popular and powerful deep generative model. Previous works on VAEs have assumed a factorized likelihood model, whereby the output uncertainty of each pixel is assumed to be independent. This…

We develop data-driven methods for incorporating physical information for priors to learn parsimonious representations of nonlinear systems arising from parameterized PDEs and mechanics. Our approach is based on Variational Autoencoders…

Variational autoencoders (VAEs), that are built upon deep neural networks have emerged as popular generative models in computer vision. Most of the work towards improving variational autoencoders has focused mainly on making the…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

Learning the latent representation of data in unsupervised fashion is a very interesting process that provides relevant features for enhancing the performance of a classifier. For speech emotion recognition tasks, generating effective…

We describe a novel weakly supervised deep learning framework that combines both the discriminative and generative models to learn meaningful representation in the multiple instance learning (MIL) setting. MIL is a weakly supervised…

Variational Autoencoders (VAEs) are powerful generative models for learning latent representations. Standard VAEs generate dispersed and unstructured latent spaces by utilizing all dimensions, which limits their interpretability, especially…