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

Stochastic microstructure reconstruction has become an indispensable part of computational materials science, but ongoing developments are specific to particular material systems. In this paper, we address this generality problem by…

This work investigates three methods for calculating loss for autoencoder-based pretraining of image encoders: The commonly used reconstruction loss, the more recently introduced deep perceptual similarity loss, and a feature prediction…

The development of neural networks has greatly improved the performance in various computer vision tasks. In the filed of image denoising, convolutional neural network based methods such as DnCNN break through the limits of classical…

Molecular property prediction is an increasingly critical task within drug discovery and development. Typically, neural networks can learn molecular properties using graph-based, language-based or feature-based methods. Recent advances in…

Noise is ubiquitous during image acquisition. Sufficient denoising is often an important first step for image processing. In recent decades, deep neural networks (DNNs) have been widely used for image denoising. Most DNN-based image…

Pretraining molecular representations is crucial for drug and material discovery. Recent methods focus on learning representations from geometric structures, effectively capturing 3D position information. Yet, they overlook the rich…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

In this effort we propose a novel approach for reconstructing multivariate functions from training data, by identifying both a suitable network architecture and an initialization using polynomial-based approximations. Training deep neural…

A deep convolutional neural network has been developed to denoise atomic-resolution TEM image datasets of nanoparticles acquired using direct electron counting detectors, for applications where the image signal is severely limited by shot…

The recent success of large foundation models in artificial intelligence has prompted the emergence of chemical pre-trained models. Despite the growing interest in large molecular pre-trained models that provide informative representations…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

The trade-off between predictive accuracy and data availability makes it difficult to predict protein--protein binding affinity accurately. The lack of experimentally resolved protein structures limits the performance of structure-based…

Designing a neural network architecture for molecular representation is crucial for AI-driven drug discovery and molecule design. In this work, we propose a new framework for molecular representation learning. Our contribution is threefold:…

Deep learning has achieved remarkable success in learning representations for molecules, which is crucial for various biochemical applications, ranging from property prediction to drug design. However, training Deep Neural Networks (DNNs)…

While current state-of-the-art generalizable implicit neural shape models rely on the inductive bias of convolutions, it is still not entirely clear how properties emerging from such biases are compatible with the task of 3D reconstruction…

Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic structure calculations like density functional theory.…

Deep learning has been widely adopted to tackle various code-based tasks by building deep code models based on a large amount of code snippets. While these deep code models have achieved great success, even state-of-the-art models suffer…

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

In the last years decision-focused learning framework, also known as predict-and-optimize, have received increasing attention. In this setting, the predictions of a machine learning model are used as estimated cost coefficients in the…