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

The prediction of material properties plays a crucial role in the development and discovery of materials in diverse applications, such as batteries, semiconductors, catalysts, and pharmaceuticals. Recently, there has been a growing interest…

Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with the highly non-linear causal relationships between…

Microscopy image analysis often requires the segmentation of objects, but training data for this task is typically scarce and hard to obtain. Here we propose DenoiSeg, a new method that can be trained end-to-end on only a few annotated…

Optimizing chemical molecules for desired properties lies at the core of drug development. Despite initial successes made by deep generative models and reinforcement learning methods, these methods were mostly limited by the requirement of…

3D pre-training is crucial to 3D perception tasks. Nevertheless, limited by the difficulties in collecting clean and complete 3D data, 3D pre-training has persistently faced data scaling challenges. In this work, we introduce a novel…

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 neural networks trained end-to-end to map a measurement of a (noisy) image to a clean image perform excellent for a variety of linear inverse problems. Current methods are only trained on a few hundreds or thousands of images as…

Discriminative model learning for image denoising has been recently attracting considerable attentions due to its favorable denoising performance. In this paper, we take one step forward by investigating the construction of feed-forward…

Deep learning models are widely used across computer vision and other domains. When working on the model induction, selecting the right architecture for a given dataset often relies on repetitive trial-and-error procedures. This procedure…

Predicting the biological function of molecules, be it proteins or drug-like compounds, from their atomic structure is an important and long-standing problem. Function is dictated by structure, since it is by spatial interactions that…

Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…

Deep learning models frequently make incorrect predictions with high confidence when presented with test examples that are not well represented in their training dataset. We propose a novel and straightforward approach to estimate…

The recent application of deep learning (DL) to various tasks has seen the performance of classical techniques surpassed by their DL-based counterparts. As a result, DL has equally seen application in the removal of noise from images. In…

In recent years, pre-trained graph neural networks (GNNs) have been developed as general models which can be effectively fine-tuned for various potential downstream tasks in materials science, and have shown significant improvements in…

Pre-training has been investigated to improve the efficiency and performance of training neural operators in data-scarce settings. However, it is largely in its infancy due to the inherent complexity and diversity, such as long…

Machine learning has enabled the prediction of quantum chemical properties with high accuracy and efficiency, allowing to bypass computationally costly ab initio calculations. Instead of training on a fixed set of properties, more recent…

Computational methods that operate on three-dimensional molecular structure have the potential to solve important questions in biology and chemistry. In particular, deep neural networks have gained significant attention, but their…

The computational prediction of a protein structure from its sequence generally relies on a method to assess the quality of protein models. Most assessment methods rank candidate models using heavily engineered structural features, defined…

We address protein structure prediction in the 3D Hydrophobic-Polar lattice model through two novel deep learning architectures. For proteins under 36 residues, our hybrid reservoir-based model combines fixed random projections with…

Denoising, the process of reducing random fluctuations in a signal to emphasize essential patterns, has been a fundamental problem of interest since the dawn of modern scientific inquiry. Recent denoising techniques, particularly in…