Related papers: Target-aware Variational Auto-encoders for Ligand …

Representation learning seeks to expose certain aspects of observed data in a learned representation that's amenable to downstream tasks like classification. For instance, a good representation for 2D images might be one that describes only…

Understanding the dynamic nature of protein structures is essential for comprehending their biological functions. While significant progress has been made in predicting static folded structures, modeling protein motions on microsecond to…

Current Large Language Models (LLMs) for understanding proteins primarily treats amino acid sequences as a text modality. Meanwhile, Protein Language Models (PLMs), such as ESM-2, have learned massive sequential evolutionary knowledge from…

Deep generative models have emerged as a powerful tool for learning useful molecular representations and designing novel molecules with desired properties, with applications in drug discovery and material design. However, most existing deep…

Recent advances in generative AI offer promising solutions for synthetic data generation but often rely on large datasets for effective training. To address this limitation, we propose a novel generative model that learns from limited data…

Materials informatics (MI), which uses artificial intelligence and data analysis techniques to improve the efficiency of materials development, is attracting increasing interest from industry. One of its main applications is the rapid…

The data-driven drug design problem can be formulated as an optimization task of a potentially expensive black-box objective function over a huge high-dimensional and structured molecular space. The junction tree variational autoencoder…

It is crucial to choose actions from an appropriate distribution while learning a sequential decision-making process in which a set of actions is expected given the states and previous reward. Yet, if there are more than two latent…

Clustering high-dimensional data, such as images or biological measurements, is a long-standingproblem and has been studied extensively. Recently, Deep Clustering has gained popularity due toits flexibility in fitting the specific…

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…

The ultimate goal of various fields is to directly generate molecules with desired properties, such as finding water-soluble molecules in drug development and finding molecules suitable for organic light-emitting diode (OLED) or…

The Variational Autoencoder (VAE) is a powerful architecture capable of representation learning and generative modeling. When it comes to learning interpretable (disentangled) representations, VAE and its variants show unparalleled…

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…

Variational Autoencoders (VAEs) typically rely on a probabilistic decoder with a predefined likelihood, most commonly an isotropic Gaussian, to model the data conditional on latent variables. While convenient for optimization, this choice…

Variational autoencoders (VAEs) are a powerful class of deep generative latent variable model for unsupervised representation learning on high-dimensional data. To ensure computational tractability, VAEs are often implemented with a…

Machine learning (ML) models trained to detect physical-layer threats on one optical fiber system often fail catastrophically when applied to a different system, due to variations in operating wavelength, fiber properties, and network…

The rising use of machine learning in various fields requires robust methods to create synthetic tabular data. Data should preserve key characteristics while addressing data scarcity challenges. Current approaches based on Generative…

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…

Learning interpretable and disentangled representations of data is a key topic in machine learning research. Variational Autoencoder (VAE) is a scalable method for learning directed latent variable models of complex data. It employs a clear…

Recent research has shown the advantages of using autoencoders based on deep neural networks for collaborative filtering. In particular, the recently proposed Mult-VAE model, which used the multinomial likelihood variational autoencoders,…