相关论文: Pre-training via Denoising for Molecular Property …

We study the problem of few-shot learning-based denoising where the training set contains just a handful of clean and noisy samples. A solution to mitigate the small training set issue is to pre-train a denoising model with small training…

Recent studies have noted an intriguing phenomenon termed Neural Collapse, that is, when the neural networks establish the right correlation between feature spaces and the training targets, their last-layer features, together with the…

Attribute reconstruction is used to predict node or edge features in the pre-training of graph neural networks. Given a large number of molecules, they learn to capture structural knowledge, which is transferable for various downstream…

MOTIVATION: Proteins fold into complex structures that are crucial for their biological functions. Experimental determination of protein structures is costly and therefore limited to a small fraction of all known proteins. Hence, different…

In the acquisition of Magnetic Resonance (MR) images shorter scan times lead to higher image noise. Therefore, automatic image denoising using deep learning methods is of high interest. MR images containing line-like structures such as…

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Semantic segmentation labels are expensive and time consuming to acquire. Hence, pretraining is commonly used to improve the label-efficiency of segmentation models. Typically, the encoder of a segmentation model is pretrained as a…

We study the effect of incorporating self-supervised denoising as a pre-processing step for training deep learning (DL) based reconstruction methods on data corrupted by Gaussian noise. K-space data employed for training are typically…

We present a new self-supervised pre-training of Vision Transformers for dense prediction tasks. It is based on a contrastive loss across views that compares pixel-level representations to global image representations. This strategy…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…

Polymers are high-molecular-weight compounds constructed by the covalent bonding of numerous identical or similar monomers so that their 3D structures are complex yet exhibit unignorable regularity. Typically, the properties of a polymer,…

Large-scale pre-training holds the promise to advance 3D medical object detection, a crucial component of accurate computer-aided diagnosis. Yet, it remains underexplored compared to segmentation, where pre-training has already demonstrated…

Unsupervised learning is of growing interest because it unlocks the potential held in vast amounts of unlabelled data to learn useful representations for inference. Autoencoders, a form of generative model, may be trained by learning to…

Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular…

Deep neural networks have proven extremely efficient at solving a wide rangeof inverse problems, but most often the uncertainty on the solution they provideis hard to quantify. In this work, we propose a generic Bayesian framework…

Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…