相关论文: Deep Molecular Representation Learning via Fusing …

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

Models based on machine learning can enable accurate and fast molecular property predictions, which is of interest in drug discovery and material design. Various supervised machine learning models have demonstrated promising performance,…

Physics-based simulations are often used to model and understand complex physical systems and processes in domains like fluid dynamics. Such simulations, although used frequently, have many limitations which could arise either due to the…

Physics-informed machine learning (PIML) is emerging as a potentially transformative paradigm for modeling complex biomedical systems by integrating parameterized physical laws with data-driven methods. Here, we review three main classes of…

Visual scenes are composed of visual concepts and have the property of combinatorial explosion. An important reason for humans to efficiently learn from diverse visual scenes is the ability of compositional perception, and it is desirable…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Activity cliffs, which refer to pairs of molecules that are structurally similar but show significant differences in their potency, can lead to model representation collapse and make the model challenging to distinguish them. Our research…

Molecular property prediction using deep learning (DL) models has accelerated drug and materials discovery, but the resulting DL models often lack interpretability, hindering their adoption by chemists. This work proposes developing…

Physics-based simulation of mesh based domains remains a challenging task. State-of-the-art techniques can produce realistic results but require expert knowledge. A major bottleneck in many approaches is the step of integrating a potential…

Molecular representation learning has attracted much attention recently. A molecule can be viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be represented by a 3D conformation with 3-dimensional coordinates of…

Electron-impact ionization cross sections of atoms and molecules are essential for plasma modelling. However, experimentally determining the absolute cross sections is not easy, and ab initio calculations become computationally prohibitive…

Discovering molecules with desirable molecular properties, including ADMET profiles, is of great importance in drug discovery. Existing approaches typically employ deep learning models, such as Graph Neural Networks (GNNs) and Transformers,…

Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation,…

Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…

Physiologically Based Pharmacokinetic (PBPK) modeling is a cornerstone of model-informed drug development (MIDD), providing a mechanistic framework to predict drug absorption, distribution, metabolism, and excretion (ADME). Despite its…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

Molecule and text representation learning has gained increasing interest due to its potential for enhancing the understanding of chemical information. However, existing models often struggle to capture subtle differences between molecules…

We present a perspective on federated learning in chemical engineering that envisions collaborative efforts in machine learning (ML) developments within the chemical industry. Large amounts of chemical and process data are proprietary to…

For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…

In this brief paper, a learning algorithm is developed for Deep Learning Neuro-Skin Neural Network to improve their learning properties. Neuroskin is a new type of neural network presented recently by the authors. It is comprised of a…