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

Large amount of image denoising literature focuses on single channel images and often experimentally validates the proposed methods on tens of images at most. In this paper, we investigate the interaction between denoising and…

Molecular property prediction is essential in chemistry, especially for drug discovery applications. However, available molecular property data is often limited, encouraging the transfer of information from related data. Transfer learning…

This study presents a dynamic neural network model based on the predictive coding framework for perceiving and predicting the dynamic visuo-proprioceptive patterns. In our previous study [1], we have shown that the deep dynamic neural…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

Structure-based drug design aims at generating high affinity ligands with prior knowledge of 3D target structures. Existing methods either use conditional generative model to learn the distribution of 3D ligands given target binding sites,…

Computed tomography is widely used as an imaging tool to visualize three-dimensional structures with expressive bone-soft tissue contrast. However, CT resolution and radiation dose are tightly entangled, highlighting the importance of…

In this paper, we propose a new progressive pre-training method for image understanding tasks which leverages RGB-D datasets. The method utilizes Multi-Modal Contrastive Masked Autoencoder and Denoising techniques. Our proposed approach…

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine. In the past decade, the advent of machine learning…

We propose a novel technique for producing high-quality 3D models that match a given target object image or scan. Our method is based on retrieving an existing shape from a database of 3D models and then deforming its parts to match the…

The difficulties in both data acquisition and annotation substantially restrict the sample sizes of training datasets for 3D medical imaging applications. As a result, constructing high-performance 3D convolutional neural networks from…

We present a new pre-training strategy called M$^{3}$3D ($\underline{M}$ulti-$\underline{M}$odal $\underline{M}$asked $\underline{3D}$) built based on Multi-modal masked autoencoders that can leverage 3D priors and learned cross-modal…

Image denoising is a classical problem in low level computer vision. Model-based optimization methods and deep learning approaches have been the two main strategies for solving the problem. Model-based optimization methods are flexible for…

The impressive performance of deep convolutional neural networks in single-view 3D reconstruction suggests that these models perform non-trivial reasoning about the 3D structure of the output space. Recent work has challenged this belief,…

Molecular property prediction integrates quantum chemistry, cheminformatics, and deep learning to connect molecular structure with physicochemical and biological behavior. This survey traces four complementary paradigms, including Quantum,…

Deep learning is emerging as a new paradigm for solving inverse imaging problems. However, the deep learning methods often lack the assurance of traditional physics-based methods due to the lack of physical information considerations in…

Machine learned chemical potentials have shown great promise as alternatives to conventional computational chemistry methods to represent the potential energy of a given atomic or molecular system as a function of its geometry. However,…

Structural learning, a method to estimate the parameters for discrete energy minimization, has been proven to be effective in solving computer vision problems, especially in 3D scene parsing. As the complexity of the models increases,…

In this paper, we present a strategy for training convolutional neural networks to effectively resolve interference arising from competing hypotheses relating to inter-categorical information throughout the network. The premise is based on…

Measuring domain relevance of data and identifying or selecting well-fit domain data for machine translation (MT) is a well-studied topic, but denoising is not yet. Denoising is concerned with a different type of data quality and tries to…

Machine learning interatomic potentials (MLIPs) enables molecular dynamics (MD) simulations with ab initio accuracy and has been applied to various fields of physical science. However, the performance and transferability of MLIPs are…