相关论文: Transformative Applications of Machine Learning fo…

Advances in machine learning have impacted myriad areas of materials science, ranging from the discovery of novel materials to the improvement of molecular simulations, with likely many more important developments to come. Given the rapid…

Quantum machine learning (QML) is rapidly transitioning from theoretical promise to practical relevance across data-intensive scientific domains. In this Review, we provide a structured overview of recent advances that bridge foundational…

While machine learning (ML) has made significant contributions to the biopharmaceutical field, its applications are still in the early stages in terms of providing direct support for quality-by-design based development and manufacturing of…

As a key technique for enabling artificial intelligence, machine learning (ML) is capable of solving complex problems without explicit programming. Motivated by its successful applications to many practical tasks like image recognition,…

Process control and optimization have been widely used to solve decision-making problems in chemical engineering applications. However, identifying and tuning the best solution algorithm is challenging and time-consuming. Machine learning…

Causal machine learning (ML) offers flexible, data-driven methods for predicting treatment outcomes including efficacy and toxicity, thereby supporting the assessment and safety of drugs. A key benefit of causal ML is that it allows for…

Machine learning (ML) refers to computer algorithms that predict a meaningful output or categorize complex systems based on a large amount of data. ML is applied in various areas including natural science, engineering, space exploration,…

Chemical reaction networks (CRNs) model the behavior of chemical reactions in well-mixed solutions and they can be designed to perform computations. In this tutorial we give an overview of various computational models for CRNs. Moreover, we…

Altering chemical reactivity and material structure in confined optical environments is on the rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive. This originates mostly from the fact that accurately…

Finding the main product of a chemical reaction is one of the important problems of organic chemistry. This paper describes a method of applying a neural machine translation model to the prediction of organic chemical reactions. In order to…

Numerical lattice quantum chromodynamics studies of the strong interaction are important in many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods…

Pretrained language models (LMs) showcase significant capabilities in processing molecular text, while concurrently, message passing neural networks (MPNNs) demonstrate resilience and versatility in the domain of molecular science. Despite…

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…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

First principles based exploration of chemical space deepens our understanding of chemistry, and might help with the design of new materials or experiments. Due to the computational cost of quantum chemistry methods and the immens number of…

In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…

Machine learning (ML) empowers biomedical systems with the capability to optimize their performance through modeling of the available data extremely well, without using strong assumptions about the modeled system. Especially in nano-scale…

Multiple studies have now demonstrated that machine learning (ML) can give improved skill for predicting or simulating fairly typical weather events, for tasks such as short-term and seasonal weather forecasting, downscaling simulations to…

Quantum machine learning (QML) is a promising early use case for quantum computing. There has been progress in the last five years from theoretical studies and numerical simulations to proof of concepts. Use cases demonstrated on…

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel, and predictive structure-property…