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

Recently, deep learning methods such as the convolutional neural networks have gained prominence in the area of image denoising. This is owing to their proven ability to surpass state-of-the-art classical image denoising algorithms such as…

Many learning-based approaches have difficulty scaling to unseen data, as the generality of its learned prior is limited to the scale and variations of the training samples. This holds particularly true with 3D learning tasks, given the…

Accurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular geometries by relying solely on machine…

Coordinate denoising has emerged as a promising method for 3D molecular pretraining due to its theoretical connection to learning molecular force field. However, existing denoising methods rely on oversimplied molecular dynamics that assume…

Most of the classical denoising methods restore clear results by selecting and averaging pixels in the noisy input. Instead of relying on hand-crafted selecting and averaging strategies, we propose to explicitly learn this process with deep…

Learning-based methods commonly treat state estimation in robotics as a sequence modeling problem. While this paradigm can be effective at maximizing end-to-end performance, models are often difficult to interpret and expensive to train,…

Molecular property prediction is gaining increasing attention due to its diverse applications. One task of particular interests and importance is to predict quantum chemical properties without 3D equilibrium structures. This is practically…

Learned denoisers play a fundamental role in various signal generation (e.g., diffusion models) and reconstruction (e.g., compressed sensing) architectures, whose success derives from their ability to leverage low-dimensional structure in…

Accurate 3D geometry acquisition is essential for a wide range of applications, such as computer graphics, autonomous driving, robotics, and augmented reality. However, raw point clouds acquired in real-world environments are often…

Input space reconstruction is an attractive representation learning paradigm. Despite interpretability of the reconstruction and generation, we identify a misalignment between learning by reconstruction, and learning for perception. We show…

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid…

Deep learning uses neural networks which are parameterised by their weights. The neural networks are usually trained by tuning the weights to directly minimise a given loss function. In this paper we propose to re-parameterise the weights…

Learning representations of molecular structures using deep learning is a fundamental problem in molecular property prediction tasks. Molecules inherently exist in the real world as three-dimensional structures; furthermore, they are not…

Data-driven methods based on machine learning have the potential to accelerate computational analysis of atomic structures. In this context, reliable uncertainty estimates are important for assessing confidence in predictions and enabling…

In this work, we dive deep into the impact of additive noise in pre-training deep networks. While various methods have attempted to use additive noise inspired by the success of latent denoising diffusion models, when used in combination…

Despite their importance in a wide variety of applications, the estimation of ionization cross sections for large molecules continues to present challenges for both experiment and theory. Machine learning algorithms have been shown to be an…

Learning meaningful protein representation is important for a variety of biological downstream tasks such as structure-based drug design. Having witnessed the success of protein sequence pretraining, pretraining for structural data which is…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

Machine-learning models have recently encountered enormous success for predicting the properties of materials. These are often trained based on data that present various levels of accuracy, with typically much less high- than low-fidelity…