相关论文: A survey on Big Data and Machine Learning for Chem…
Big data has ushered in a new wave of predictive power using machine learning models. In this work, we assess what {\it big} means in the context of typical materials-science machine-learning problems. This concerns not only data volume,…
Machine learning (ML) is becoming increasingly crucial in many fields of engineering but has not yet played out its full potential in bioprocess engineering. While experimentation has been accelerated by increasing levels of lab automation,…
Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…
Quantum Computing (QC) claims to improve the efficiency of solving complex problems, compared to classical computing. When QC is integrated with Machine Learning (ML), it creates a Quantum Machine Learning (QML) system. This paper aims to…
Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…
Poor data quality limits the advantageous power of Machine Learning (ML) and weakens high-performing ML software systems. Nowadays, data are more prone to the risk of poor quality due to their increasing volume and complexity. Therefore,…
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…
Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…
The past decade has witnessed many great successes of machine learning (ML) and deep learning (DL) applications in agricultural systems, including weed control, plant disease diagnosis, agricultural robotics, and precision livestock…
Machine learning (ML) is a promising approach for predicting small molecule properties in drug discovery. Here, we provide a comprehensive overview of various ML methods introduced for this purpose in recent years. We review a wide range of…
By virtue of its great utility in solving real-world problems, optimization modeling has been widely employed for optimal decision-making across various sectors, but it requires substantial expertise from operations research professionals.…
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…
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…
Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern…
Recent advancements in quantum computing (QC) and machine learning (ML) have fueled significant research efforts aimed at integrating these two transformative technologies. Quantum machine learning (QML), an emerging interdisciplinary…
Big data and machine learning are driving comprehensive economic and social transformations and are rapidly re-shaping the toolbox and the methodologies of applied scientists. Machine learning tools are designed to learn functions from data…
Machine learning (ML) methods can expand our ability to construct, and draw insight from large datasets. Despite the increasing volume of planetary observations, our field has seen few applications of ML in comparison to other sciences. To…
As cyber attacks continue to increase in frequency and sophistication, detecting malware has become a critical task for maintaining the security of computer systems. Traditional signature-based methods of malware detection have limitations…
Machine Learning (ML) models are trained using historical data to classify new, unseen data. However, traditional computing resources often struggle to handle the immense amount of data, commonly known as Big Data, within a reasonable time…
Recent advancements in large language models (LLMs) have demonstrated strong potential for enabling domain-specific intelligence. In this work, we present our vision for building an AI-powered chemical brain, which frames chemical…