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

We propose an algorithm, guided variational autoencoder (Guided-VAE), that is able to learn a controllable generative model by performing latent representation disentanglement learning. The learning objective is achieved by providing…

We introduce SynFormer, a generative modeling framework designed to efficiently explore and navigate synthesizable chemical space. Unlike traditional molecular generation approaches, we generate synthetic pathways for molecules to ensure…

The decoder-based machine learning generative algorithms such as Generative Adversarial Networks (GAN), Variational Auto-Encoders (VAE), Transformers show impressive results when constructing objects similar to those in a training ensemble.…

The development of new drugs is a tedious, time-consuming, and expensive process, for which the average costs are estimated to be up to around $2.5 billion. The first step in this long process is the design of the new drug, for which de…

We propose a semi-supervised approach to acoustic source localization in reverberant environments based on deep generative modeling. Localization in reverberant environments remains an open challenge. Even with large data volumes, the…

Generative adversarial networks (GANs) provide an algorithmic framework for constructing generative models with several appealing properties: they do not require a likelihood function to be specified, only a generating procedure; they…

Sparse autoencoders (SAEs) provide a powerful mechanism for decomposing the dense representations produced by Large Language Models (LLMs) into interpretable latent features. We posit that SAEs constitute a natural foundation for Learned…

In order to design a more potent and effective chemical entity, it is essential to identify molecular structures with the desired chemical properties. Recent advances in generative models using neural networks and machine learning are being…

Artificial Intelligence in healthcare is a new and exciting frontier and the possibilities are endless. With deep learning approaches beating human performances in many areas, the logical next step is to attempt their application in the…

Generative modeling aims to generate new data samples that resemble a given dataset, with diffusion models recently becoming the most popular generative model. One of the main challenges of diffusion models is solving the problem in the…

We present variational generative adversarial networks, a general learning framework that combines a variational auto-encoder with a generative adversarial network, for synthesizing images in fine-grained categories, such as faces of a…

While objects from different categories can be reliably decoded from fMRI brain response patterns, it has proved more difficult to distinguish visually similar inputs, such as different instances of the same category. Here, we apply a…

Variational Autoencoder (VAE) and its variations are classic generative models by learning a low-dimensional latent representation to satisfy some prior distribution (e.g., Gaussian distribution). Their advantages over GAN are that they can…

Navigation by scent is a capability in robotic systems that is rising in demand. However, current methods often suffer from ambiguities, particularly when robots misattribute odours to incorrect objects due to limitations in olfactory…

We investigate the learning of quantitative structure activity relationships (QSARs) as a case-study of meta-learning. This application area is of the highest societal importance, as it is a key step in the development of new medicines. The…

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…

The Variational Autoencoder (VAE) is a seminal approach in deep generative modeling with latent variables. Interpreting its reconstruction process as a nonlinear transformation of samples from the latent posterior distribution, we apply the…

We develop the sparse VAE for unsupervised representation learning on high-dimensional data. The sparse VAE learns a set of latent factors (representations) which summarize the associations in the observed data features. The underlying…

Latent diffusion models have established a new state-of-the-art in high-resolution visual generation. Integrating Vision Foundation Model priors improves generative efficiency, yet existing latent designs remain largely heuristic. These…

Digital sensing faces challenges in developing sustainable methods to extend the applicability of customized e-noses to complex body odor volatilome (BOV). To address this challenge, we developed MORE-ML, a computational framework that…