相关论文: Improving VAE based molecular representations for …

We present a coupled Variational Auto-Encoder (VAE) method that improves the accuracy and robustness of the probabilistic inferences on represented data. The new method models the dependency between input feature vectors (images) and weighs…

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

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…

Variational autoencoders (VAEs) are powerful deep generative models widely used to represent high-dimensional complex data through a low-dimensional latent space learned in an unsupervised manner. In the original VAE model, the input data…

Extracting insight from the enormous quantity of data generated from molecular simulations requires the identification of a small number of collective variables whose corresponding low-dimensional free-energy landscape retains the essential…

Human behavior prediction models enable robots to anticipate how humans may react to their actions, and hence are instrumental to devising safe and proactive robot planning algorithms. However, modeling complex interaction dynamics and…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Human perception is inherently multimodal. We integrate, for instance, visual, proprioceptive and tactile information into one experience. Hence, multimodal learning is of importance for building robotic systems that aim at robustly…

We present a new method to visualize data ensembles by constructing structured probabilistic representations in latent spaces, i.e., lower-dimensional representations of spatial data features. Our approach transforms the spatial features of…

Variational Autoencoders and their many variants have displayed impressive ability to perform dimensionality reduction, often achieving state-of-the-art performance. Many current methods however, struggle to learn good representations in…

Variational Autoencoders (VAEs) are a popular generative model, but one in which conditional inference can be challenging. If the decomposition into query and evidence variables is fixed, conditional VAEs provide an attractive solution. To…

Although variational autoencoders (VAEs) represent a widely influential deep generative model, many aspects of the underlying energy function remain poorly understood. In particular, it is commonly believed that Gaussian encoder/decoder…

The unsupervised Pretraining method has been widely used in aiding human action recognition. However, existing methods focus on reconstructing the already present frames rather than generating frames which happen in future.In this paper, We…

Variational Autoencoders (VAEs) are well-established as a principled approach to probabilistic unsupervised learning with neural networks. Typically, an encoder network defines the parameters of a Gaussian distributed latent space from…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…

High-dimensional clinical data have become invaluable resources for genetic studies, due to their accessibility in biobank-scale datasets and the development of high performance modeling techniques especially using deep learning. Recent…

Variational autoencoders (VAEs) are deep probabilistic models that are used in scientific applications. Many works try to mitigate this problem from the probabilistic methods perspective by new inference techniques or training procedures.…

Previous works have demonstrated the importance of considering different modalities on molecules, each of which provide a varied granularity of information for downstream property prediction tasks. Our method combines variants of the recent…

Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of…

Molecular Property Prediction (MPP) is vital for drug discovery, crop protection, and environmental science. Over the last decades, diverse computational techniques have been developed, from using simple physical and chemical properties and…