相关论文: QSAR-Guided Generative Framework for the Discovery…

We explore a suite of generative modelling techniques to efficiently navigate and explore the complex landscapes of odor and the broader chemical space. Unlike traditional approaches, we not only generate molecules but also predict the odor…

Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task. This problem, termed quantitative structure-odor relationship (QSOR) modeling, is an important challenge in chemistry, impacting…

Deep generative models are increasingly becoming integral parts of the in silico molecule design pipeline and have dual goals of learning the chemical and structural features that render candidate molecules viable while also being flexible…

In the present work, a generative deep learning framework combining a Co-optimized Variational Autoencoder (Co-VAE) architecture with quantitative structure-property relationship (QSPR) techniques is developed to enable accelerated inverse…

Olfactory perception plays a critical role in both human and organismal interactions, yet understanding of its underlying mechanisms and influencing factors remain insufficient. Molecular structures influence odor perception through…

The growing demand for molecules with tailored properties in fields such as drug discovery and chemical engineering has driven advancements in computational methods for molecular design. Machine learning-based approaches for de-novo…

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…

We present a generalized theoretical framework for olfactory representation and plasticity, using the theory of smooth manifolds and sheaves to depict categorical odor learning via distributed neural computation. Beginning with the space of…

Variational Autoencoder (VAE)-based generative models offer flexible representation learning by incorporating meta-priors, general premises considered beneficial for downstream tasks. However, the incorporated meta-priors often involve…

Ensemble smoothers are among the most successful and efficient techniques currently available for history matching. However, because these methods rely on Gaussian assumptions, their performance is severely degraded when the prior geology…

Deep generative models are attracting great attention as a new promising approach for molecular design. All models reported so far are based on either variational autoencoder (VAE) or generative adversarial network (GAN). Here we propose a…

Odor visualization translates odor information and perception into visual outcomes and arouses the corresponding olfactory synesthesia, surpassing the spatial limitation that odors can only be perceived where they are present. Traditional…

Variational auto-encoders (VAEs) provide an attractive solution to image generation problem. However, they tend to produce blurred and over-smoothed images due to their dependence on pixel-wise reconstruction loss. This paper introduces a…

In this thesis, we explore the use of deep neural networks for generation of natural language. Specifically, we implement two sequence-to-sequence neural variational models - variational autoencoders (VAE) and variational encoder-decoders…

Recent audio generation models typically rely on Variational Autoencoders (VAEs) and perform generation within the VAE latent space. Although VAEs excel at compression and reconstruction, their latents inherently encode low-level acoustic…

The olfactory system employs responses of an ensemble of odorant receptors (ORs) to sense molecules and to generate olfactory percepts. Here we hypothesized that ORs can be viewed as 3D spatial filters that extract molecular features…

Recent work in synthetic data generation in the time-series domain has focused on the use of Generative Adversarial Networks. We propose a novel architecture for synthetically generating time-series data with the use of Variational…

Semi-supervised learning is sought for leveraging the unlabelled data when labelled data is difficult or expensive to acquire. Deep generative models (e.g., Variational Autoencoder (VAE)) and semisupervised Generative Adversarial Networks…

The de novo design of drug molecules is recognized as a time-consuming and costly process, and computational approaches have been applied in each stage of the drug discovery pipeline. Variational autoencoder is one of the computer-aided…

Simultaneously optimizing molecules against multiple therapeutic targets remains a profound challenge in drug discovery, particularly due to sparse rewards and conflicting design constraints. We propose a structured active learning (AL)…