相关论文: Repurformer: Transformers for Repurposing-Aware Mo…

Generating time series data is a promising approach to address data deficiency problems. However, it is also challenging due to the complex temporal properties of time series data, including local correlations as well as global…

Paraphrase generation is an important and challenging natural language processing (NLP) task. In this work, we propose a deep generative model to generate paraphrase with diversity. Our model is based on an encoder-decoder architecture. An…

Deep generative models have gained significant advancements to accelerate drug discovery by generating bioactive chemicals against desired targets. Nevertheless, most generated compounds that have been validated for potent bioactivity often…

Recently, molecule generation using deep learning has been actively investigated in drug discovery. In this field, Transformer and VAE are widely used as powerful models, but they are rarely used in combination due to structural and…

Molecular generation, an essential method for identifying new drug structures, has been supported by advancements in machine learning and computational technology. However, challenges remain in multi-objective generation, model…

Excitement at the prospect of using data-driven generative models to sample configurational ensembles of biomolecular systems stems from the extraordinary success of these models on a diverse set of high-dimensional sampling tasks. Unlike…

Auto-encoding generative adversarial networks (GANs) combine the standard GAN algorithm, which discriminates between real and model-generated data, with a reconstruction loss given by an auto-encoder. Such models aim to prevent mode…

This paper introduces a unified theoretical perspective that views deep generative models as probability transformation functions. Despite the apparent differences in architecture and training methodologies among various types of generative…

We propose MAD-GAN, an intuitive generalization to the Generative Adversarial Networks (GANs) and its conditional variants to address the well known problem of mode collapse. First, MAD-GAN is a multi-agent GAN architecture incorporating…

Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…

Generative Adversarial Networks have become one of the most studied frameworks for unsupervised learning due to their intuitive formulation. They have also been shown to be capable of generating convincing examples in limited domains, such…

Reliable uncertainty quantification is critical in multivariate time series forecasting problems arising in domains such as energy systems and transportation networks, among many others. Although Transformer-based architectures have…

Generative models have emerged as powerful priors for solving inverse problems. These models typically represent a class of natural signals using a single fixed complexity or dimensionality. This can be limiting: depending on the problem, a…

Recurrent neural networks are effective models to process sequences. However, they are unable to learn long-term dependencies because of their inherent sequential nature. As a solution, Vaswani et al. introduced the Transformer, a model…

Generating diverse and high-quality 3D assets automatically poses a fundamental yet challenging task in 3D computer vision. Despite extensive efforts in 3D generation, existing optimization-based approaches struggle to produce large-scale…

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…

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

A promising approach to preserving model performance in linearized transformers is to employ position-based re-weighting functions. However, state-of-the-art re-weighting functions rely heavily on target sequence lengths, making it…

Molecular structure generation is a fundamental problem that involves determining the 3D positions of molecules' constituents. It has crucial biological applications, such as molecular docking, protein folding, and molecular design. Recent…

Enabling image generation models to be spatially controlled is an important area of research, empowering users to better generate images according to their own fine-grained specifications via e.g. edge maps, poses. Although this task has…