相关论文: Transformative Applications of Machine Learning fo…

Mechanistic understanding of organic reactions can facilitate reaction development, impurity prediction, and in principle, reaction discovery. While several machine learning models have sought to address the task of predicting reaction…

Can machine learning algorithms be implemented using chemistry? We demonstrate that this is possible in the case of support vector machines (SVMs). SVMs are powerful tools for data classification, leveraging Vapnik-Chervonenkis theory to…

For many decades, experimental solid mechanics has played a crucial role in characterizing and understanding the mechanical properties of natural and novel materials. Recent advances in machine learning (ML) provide new opportunities for…

Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…

Reactor physics is the study of neutron properties, focusing on using models to examine the interactions between neutrons and materials in nuclear reactors. Artificial intelligence (AI) has made significant contributions to reactor physics,…

Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…

At the intersection of machine learning and quantum computing, Quantum Machine Learning (QML) has the potential of accelerating data analysis, especially for quantum data, with applications for quantum materials, biochemistry, and…

Event generators in high-energy nuclear and particle physics play an important role in facilitating studies of particle reactions. We survey the state-of-the-art of machine learning (ML) efforts at building physics event generators. We…

Chemical reaction engineering is key to industrial might and sustainable chemistry. This will be enabled using smart, efficient catalysts or catalysis ecosystems. This is possible with advanced artificial intelligence and machine learning…

Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…

Machine learning (ML) has emerged as a pervasive tool in science, engineering, and beyond. Its success has also led to several synergies with molecular dynamics (MD) simulations, which we use to identify and characterize the major…

This systematic review focuses on analyzing the use of machine learning techniques for identifying and quantifying analytes in various electrochemical applications, presenting the available applications in the literature. Machine learning…

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…

Applied machine learning (ML) has rapidly spread throughout the physical sciences; in fact, ML-based data analysis and experimental decision-making has become commonplace. We suggest a shift in the conversation from proving that ML can be…

Artificial Intelligence (AI) and Machine Learning (ML) are weaving their way into the fabric of society, where they are playing a crucial role in numerous facets of our lives. As we witness the increased deployment of AI and ML in various…

Machine learning potentials offer a revolutionary, unifying framework for molecular simulations across scales, from quantum chemistry to coarse-grained models. Here, I explore their potential to dramatically improve accuracy and scalability…

Predicting chemical reactions, a fundamental challenge in chemistry, involves forecasting the resulting products from a given reaction process. Conventional techniques, notably those employing Graph Neural Networks (GNNs), are often limited…

Machine learning (ML) has found broad applicability in quantum information science in topics as diverse as experimental design, state classification, and even studies on quantum foundations. Here, we experimentally realize an approach for…

In recent years, machine learning (ML) techniques have emerged as powerful tools for studying many-body complex systems, and encompassing phase transitions in various domains of physics. This mini review provides a concise yet comprehensive…

Machine learning (ML) has emerged as a powerful tool for tackling complex regression and classification tasks, yet its success often hinges on the quality of training data. This study introduces an ML paradigm inspired by domain knowledge…