相关论文: An End-to-End Framework for Molecular Conformation…

Without knowledge of specific pockets, generating ligands based on the global structure of a protein target plays a crucial role in drug discovery as it helps reduce the search space for potential drug-like candidates in the pipeline.…

Deep learning has achieved tremendous success in designing novel chemical compounds with desirable pharmaceutical properties. In this work, we focus on a new type of drug design problem -- generating a small "linker" to physically attach…

Designing molecules with desirable physiochemical properties and functionalities is a long-standing challenge in chemistry, material science, and drug discovery. Recently, machine learning-based generative models have emerged as promising…

We introduce the Kernel-Elastic Autoencoder (KAE), a self-supervised generative model based on the transformer architecture with enhanced performance for molecular design. KAE is formulated based on two novel loss functions: modified…

Molecular conformation generation aims to generate three-dimensional coordinates of all the atoms in a molecule and is an important task in bioinformatics and pharmacology. Previous methods usually first predict the interatomic distances,…

This paper proposes a convolutional neural network that can fuse high-level prior for semantic image segmentation. Motivated by humans' vision recognition system, our key design is a three-layer generative structure consisting of high-level…

A data-driven framework is proposed towards the end of predictive modeling of complex spatio-temporal dynamics, leveraging nested non-linear manifolds. Three levels of neural networks are used, with the goal of predicting the future state…

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…

Multimodal Variational Autoencoders have emerged as a popular tool to extract effective representations from rich multimodal data. However, such models rely on fusion strategies in latent space that destroy the joint statistical structure…

Variational autoencoders (VAEs) have received much attention recently as an end-to-end architecture for text generation with latent variables. In this paper, we investigate several multi-level structures to learn a VAE model to generate…

In recent years, deep generative models for graphs have been used to generate new molecules. These models have produced good results, leading to several proposals in the literature. However, these models may have troubles learning some of…

Identifying molecules that exhibit some pre-specified properties is a difficult problem to solve. In the last few years, deep generative models have been used for molecule generation. Deep Graph Variational Autoencoders are among the most…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Straight-forward conformation generation models, which generate 3-D structures directly from input molecular graphs, play an important role in various molecular tasks with machine learning, such as 3D-QSAR and virtual screening in drug…

We present a data-driven generative framework for synthesizing blood vessel 3D geometry. This is a challenging task due to the complexity of vascular systems, which are highly variating in shape, size, and structure. Existing model-based…

Problems such as predicting a new shading field (Y) for an image (X) are ambiguous: many very distinct solutions are good. Representing this ambiguity requires building a conditional model P(Y|X) of the prediction, conditioned on the image.…

This thesis is a proof of concept for the potential of Variational Auto-Encoder (VAE) on representation learning of real-world Knowledge Graphs (KG). Inspired by successful approaches to the generation of molecular graphs, we evaluate the…

Accurately quantifying uncertainty in predictions and projections arising from irreducible internal climate variability is critical for informed decision making. Such uncertainty is typically assessed using ensembles produced with physics…

Synthesizability remains a critical bottleneck in generative molecular design. While recent advances have addressed synthesizability in 2D graphs, extending these constraints to 3D for geometry-based conditional generation remains largely…

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and…