相关论文: MGCVAE: Multi-objective Inverse Design via Molecul…

It is a big challenge to develop efficient models for identifying personalized drug targets (PDTs) from high-dimensional personalized genomic profile of individual patients. Recent structural network control principles have introduced a new…

We investigate the construction of generative models capable of encoding physical constraints that can be hard to express explicitly. For the problem of inverse material design, where one seeks to design a material with a prescribed set of…

Shape-based virtual screening is widely employed in ligand-based drug design to search chemical libraries for molecules with similar 3D shapes yet novel 2D chemical structures compared to known ligands. 3D deep generative models have the…

We address the inverse problem in Type IIB flux compactifications of identifying flux vacua with targeted phenomenological properties such as specific superpotential values or tadpole constraints using conditional generative models. These…

We consider feature representation learning problem of molecular graphs. Graph Neural Networks have been widely used in feature representation learning of molecular graphs. However, most existing methods deal with molecular graphs…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Gastrointestinal (GI) imaging via Wireless Capsule Endoscopy (WCE) generates a large number of images requiring manual screening. Deep learning-based Clinical Decision Support (CDS) systems can assist screening, yet their performance relies…

Multiple modalities often co-occur when describing natural phenomena. Learning a joint representation of these modalities should yield deeper and more useful representations. Previous generative approaches to multi-modal input either do not…

Despite the increasing use of deep learning in medical image segmentation, acquiring sufficient training data remains a challenge in the medical field. In response, data augmentation techniques have been proposed; however, the generation of…

Key objectives in conditional molecular generation include ensuring chemical validity, aligning generated molecules with target properties, promoting structural diversity, and enabling efficient sampling for discovery. Recent advances in…

Variational autoencoders (VAEs) defined over SMILES string and graph-based representations of molecules promise to improve the optimization of molecular properties, thereby revolutionizing the pharmaceuticals and materials industries.…

Generative self-supervised learning on graphs, particularly graph masked autoencoders, has emerged as a popular learning paradigm and demonstrated its efficacy in handling non-Euclidean data. However, several remaining issues limit the…

Extracting compact, physically interpretable representations from high-dimensional scientific data is a persistent challenge due to the complex, nonlinear structures inherent in physical systems. We propose a Gaussian Mixture Variational…

The discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generation organic light-emitting diodes (OLEDs) and photovoltaics.…

Graph autoencoders are efficient at embedding graph-based data sets. Most graph autoencoder architectures have shallow depths which limits their ability to capture meaningful relations between nodes separated by multi-hops. In this paper,…

With the recent advances in machine learning for quantum chemistry, it is now possible to predict the chemical properties of compounds and to generate novel molecules. Existing generative models mostly use a string- or graph-based…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

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…

It is well known that Drug Design is often a costly process both in terms of time and economic effort. While good Quantitative Structure-Activity Relationship models (QSAR) can help predicting molecular properties without the need to…

Although the Conditional Variational AutoEncoder (CVAE) model can generate more diversified responses than the traditional Seq2Seq model, the responses often have low relevance with the input words or are illogical with the question. A…