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

Molecular 3D conformations play a key role in determining how molecules interact with other molecules or protein surfaces. Recent deep learning advancements have improved conformation prediction, but slow training speeds and difficulties in…

Recent advances have shown that GP priors, or their finite realisations, can be encoded using deep generative models such as variational autoencoders (VAEs). These learned generators can serve as drop-in replacements for the original priors…

Learning disentanglement aims at finding a low dimensional representation which consists of multiple explanatory and generative factors of the observational data. The framework of variational autoencoder (VAE) is commonly used to…

In this study, an image-assisted Approximate Bayesian Computation (ABC) parameter inverse method is proposed to identify the design parameters. In the proposed method, the images are mapped to a low-dimensional latent space by Variational…

We introduce the vine copula autoencoder (VCAE), a flexible generative model for high-dimensional distributions built in a straightforward three-step procedure. First, an autoencoder (AE) compresses the data into a lower dimensional…

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…

Transformer-based autoregressive models have emerged as a unifying paradigm across modalities such as text and images, but their extension to 3D molecule generation remains underexplored. The gap stems from two fundamental challenges: (1)…

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…

Generating molecular structures with desired properties is a critical task with broad applications in drug discovery and materials design. We propose 3M-Diffusion, a novel multi-modal molecular graph generation method, to generate diverse,…

Predicting drop coalescence based on process parameters is crucial for experiment design in chemical engineering. However, predictive models can suffer from the lack of training data and more importantly, the label imbalance problem. In…

The pretraining-finetuning paradigm has powered major advances in domains such as natural language processing and computer vision, with representative examples including masked language modeling and next-token prediction. In molecular…

Continuous dynamical systems are cornerstones of many scientific and engineering disciplines. While machine learning offers powerful tools to model these systems from trajectory data, challenges arise when these trajectories are captured as…

We present a novel way to predict molecular conformers through a simple formulation that sidesteps many of the heuristics of prior works and achieves state of the art results by using the advantages of scale. By training a diffusion…

High-quality molecular representations are essential for property prediction and molecular design, yet large labeled datasets remain scarce. While self-supervised pretraining on molecular graphs has shown promise, many existing approaches…

Deep generative models are increasingly becoming integral parts of the in silico molecule design pipeline and have dual goals of learning the chemical and structural features that render candidate molecules viable while also being flexible…

The dominant paradigm for high-fidelity 3D generation relies on a VAE-Diffusion pipeline, where the VAE's reconstruction capability sets a firm upper bound on generation quality. A fundamental challenge limiting existing VAEs is the…

Reliable fault detection is an essential requirement for safe and efficient operation of complex mechanical systems in various industrial applications. Despite the abundance of existing approaches and the maturity of the fault detection…

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…

Deep generative models have recently emerged as a promising de novo drug design method. In this respect, deep generative conditional variational autoencoder (CVAE) models are a powerful approach for generating novel molecules with desired…

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…