相关论文: Manipulating 3D Molecules in a Fixed-Dimensional E…

Recent advances in machine learning have enabled generative models for both optimization and de novo generation of drug candidates with desired properties. Previous generative models have focused on producing SMILES strings or 2D molecular…

Constructing a compressed latent space through a variational autoencoder (VAE) is the key for efficient 3D diffusion models. This paper introduces COD-VAE that encodes 3D shapes into a COmpact set of 1D latent vectors without sacrificing…

Molecular shape and geometry dictate key biophysical recognition processes, yet many graph neural networks disregard 3D information for molecular property prediction. Here, we propose a new contrastive-learning procedure for graph neural…

Inverse molecular design is critical in material science and drug discovery, where the generated molecules should satisfy certain desirable properties. In this paper, we propose equivariant energy-guided stochastic differential equations…

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…

Representations are a foundational component of any modelling protocol, including on molecules and molecular solids. For tasks that depend on knowledge of both molecular conformation and 3D orientation, such as the modelling of molecular…

Optimizing molecular design and discovering novel chemical structures to meet certain objectives, such as quantitative estimates of the drug-likeness score (QEDs), is NP-hard due to the vast combinatorial design space of discrete molecular…

A variational autoencoder (VAE) is a probabilistic machine learning framework for posterior inference that projects an input set of high-dimensional data to a lower-dimensional, latent space. The latent space learned with a VAE offers…

We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for efficient exploration and optimization through open-ended…

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.…

Graph neural networks (GNNs) have achieved remarkable success in molecular property prediction. However, traditional graph representations struggle to effectively encode the inherent 3D spatial structures of molecules, as molecular…

Optimization in the latent space of variational autoencoders is a promising approach to generate high-dimensional discrete objects that maximize an expensive black-box property (e.g., drug-likeness in molecular generation, function…

The manual annotation for large-scale point clouds is still tedious and unavailable for many harsh real-world tasks. Self-supervised learning, which is used on raw and unlabeled data to pre-train deep neural networks, is a promising…

Learning a robust Variational Autoencoder (VAE) is a fundamental step for many deep learning applications in medical image analysis, such as MRI synthesizes. Existing brain VAEs predominantly focus on single-modality data (i.e., T1-weighted…

Medical vision-and-language pre-training provides a feasible solution to extract effective vision-and-language representations from medical images and texts. However, few studies have been dedicated to this field to facilitate medical…

Language Models (LMs) have greatly influenced diverse domains. However, their inherent limitation in comprehending 3D molecular structures has considerably constrained their potential in the biomolecular domain. To bridge this gap, we focus…

Predicting molecular conformations (or 3D structures) from molecular graphs is a fundamental problem in many applications. Most existing approaches are usually divided into two steps by first predicting the distances between atoms and then…

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…

Molecule generation is to design new molecules with specific chemical properties and further to optimize the desired chemical properties. Following previous work, we encode molecules into continuous vectors in the latent space and then…

Variational autoencoder (VAE) is a popular method for drug discovery and there had been a great deal of architectures and pipelines proposed to improve its performance. But the VAE model itself suffers from deficiencies such as poor…