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

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…

Molecular representation learning has shown great success in advancing AI-based drug discovery. The core of many recent works is based on the fact that the 3D geometric structure of molecules provides essential information about their…

Despite the indispensable role of X-ray computed tomography (CT) in diagnostic medicine field, the associated ionizing radiation is still a major concern considering that it may cause genetic and cancerous diseases. Decreasing the exposure…

Most 3D neural networks are trained from scratch owing to the lack of large-scale labeled 3D datasets. In this paper, we present a novel 3D pretraining method by leveraging 2D networks learned from rich 2D datasets. We propose the…

Pre-training strategies play a critical role in advancing the performance of transformer-based models for 3D point cloud tasks. In this paper, we introduce Point-RTD (Replaced Token Denoising), a novel pretraining strategy designed to…

The success of deep architectures is at least in part attributed to the layer-by-layer unsupervised pre-training that initializes the network. Various papers have reported extensive empirical analysis focusing on the design and…

We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data representation of a molecule. We define multiple channels that…

Deep learning (DL) models have been widely used in materials property prediction with great success, especially for properties with large datasets. However, the out-of-distribution (OOD) performances of such models are questionable,…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Protein representation learning aims to learn informative protein embeddings capable of addressing crucial biological questions, such as protein function prediction. Although sequence-based transformer models have shown promising results by…

Deep structured-prediction energy-based models combine the expressive power of learned representations and the ability of embedding knowledge about the task at hand into the system. A common way to learn parameters of such models consists…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Accurate prediction of energy and forces for 3D molecular systems is one of fundamental challenges at the core of AI for Science applications. Many powerful and data-efficient neural networks predict molecular energies and forces from…

Learning from 3D protein structures has gained wide interest in protein modeling and structural bioinformatics. Unfortunately, the number of available structures is orders of magnitude lower than the training data sizes commonly used in…

Molecule pretraining has quickly become the go-to schema to boost the performance of AI-based drug discovery. Naturally, molecules can be represented as 2D topological graphs or 3D geometric point clouds. Although most existing pertaining…

The quest for accurate prediction of drug molecule properties poses a fundamental challenge in the realm of Artificial Intelligence Drug Discovery (AIDD). An effective representation of drug molecules emerges as a pivotal component in this…

Graph neural networks have become a powerful framework for learning complex structure-property relationships and fast screening of chemical compounds. Recently proposed methods have demonstrated that using 3D geometry information of the…

Visually predicting the stability of block towers is a popular task in the domain of intuitive physics. While previous work focusses on prediction accuracy, a one-dimensional performance measure, we provide a broader analysis of the learned…

In recent years the machine learning techniques have shown a great potential in various problems from a multitude of disciplines, including materials design and drug discovery. The high computational speed on the one hand and the accuracy…

Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical…