相关论文: Do we need equivariant models for molecule generat…

Deep generative models have been praised for their ability to learn smooth latent representation of images, text, and audio, which can then be used to generate new, plausible data. However, current generative models are unable to work with…

Convolutional Neural Networks (CNN) offer state of the art performance in various computer vision tasks. Many of those tasks require different subtypes of affine invariances (scale, rotational, translational) to image transformations.…

Reliable training of generative adversarial networks (GANs) typically require massive datasets in order to model complicated distributions. However, in several applications, training samples obey invariances that are \textit{a priori}…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

In this work, we introduce a method to fine-tune a Transformer-based generative model for molecular de novo design. Leveraging the superior sequence learning capacity of Transformers over Recurrent Neural Networks (RNNs), our model can…

In recent years, supervised learning with convolutional networks (CNNs) has seen huge adoption in computer vision applications. Comparatively, unsupervised learning with CNNs has received less attention. In this work we hope to help bridge…

Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Recent advances in equivariant graph neural networks (GNNs) have made deep learning amenable to developing fast surrogate models to expensive ab initio quantum mechanics (QM) approaches for molecular potential predictions. However, building…

Learning, taking into account full distribution of the data, referred to as generative, is not feasible with deep neural networks (DNNs) because they model only the conditional distribution of the outputs given the inputs. Current solutions…

Deep generative models (DGM) are neural networks with many hidden layers trained to approximate complicated, high-dimensional probability distributions using a large number of samples. When trained successfully, we can use the DGMs to…

We analyze the role of rotational equivariance in convolutional neural networks (CNNs) applied to spherical images. We compare the performance of the group equivariant networks known as S2CNNs and standard non-equivariant CNNs trained with…

The convolutional neural networks (CNNs) have proven to be a powerful tool for discriminative learning. Recently researchers have also started to show interest in the generative aspects of CNNs in order to gain a deeper understanding of…

This study explores the use of equivariant quantum neural networks (QNN) for generating molecular force fields, focusing on the rMD17 dataset. We consider a QNN architecture based on previous research and point out shortcomings in the…

Quantum neural network architectures that have little-to-no inductive biases are known to face trainability and generalization issues. Inspired by a similar problem, recent breakthroughs in machine learning address this challenge by…

Diffusion generative models have emerged as a powerful framework for addressing problems in structural biology and structure-based drug design. These models operate directly on 3D molecular structures. Due to the unfavorable scaling of…

Training a Convolutional Neural Network (CNN) to be robust against rotation has mostly been done with data augmentation. In this paper, another progressive vision of research direction is highlighted to encourage less dependence on data…

Despite the importance of image representations such as histograms of oriented gradients and deep Convolutional Neural Networks (CNN), our theoretical understanding of them remains limited. Aiming at filling this gap, we investigate three…

Convolutional kernels are basic and vital components of deep Convolutional Neural Networks (CNN). In this paper, we equip convolutional kernels with shape attributes to generate the deep Irregular Convolutional Neural Networks (ICNN).…