相关论文: Leveraging Data Mining, Active Learning, and Domai…

Advances in machine learning methods for computer vision tasks have led to their consideration for safety-critical applications like autonomous driving. However, effectively integrating these methods into the automotive development…

In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…

Catalysts are essential for accelerating chemical reactions and enhancing selectivity, which is crucial for the sustainable production of energy, materials, and bioactive compounds. Catalyst discovery is fundamental yet challenging in…

Effective residential appliance scheduling is crucial for sustainable living. While multi-objective reinforcement learning (MORL) has proven effective in balancing user preferences in appliance scheduling, traditional MORL struggles with…

Exemplified by the chemical vapor deposition growth of two-dimensional dendrites, which has potential applications in catalysis and presents a parameter-intensive, data-scarce and reaction process-complex model problem, we devise a machine…

Synthesis of advanced inorganic materials with minimum number of trials is of paramount importance towards the acceleration of inorganic materials development. The enormous complexity involved in existing multi-variable synthesis methods…

Geological carbon and energy storage are pivotal for achieving net-zero carbon emissions and addressing climate change. However, they face uncertainties due to geological factors and operational limitations, resulting in possibilities of…

The discovery and optimization of high-performance materials is the basis for advancing energy conversion technologies. To understand composition-property relationships, all available data sources should be leveraged: experimental results,…

Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions. Yet identifying candidates with the…

Oxygen evolution reaction (OER) electrolysis, as an important reaction involved in water splitting and rechargeable metal-air battery, has attracted increasing attention for clean energy generation and efficient energy storage. Nickel/iron…

The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…

Symbolic regression (SR) is an emerging method for building analytical formulas to find models that best fit data sets. Here, SR was used to guide the design of new oxide perovskite catalysts with improved oxygen evolution reaction (OER)…

The discovery of novel catalysts tailored for particular applications is a major challenge for the twenty-first century. Traditional methods for this include time-consuming and expensive experimental trial-and-error approaches in labs based…

We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…

The traditional design and development of metallic alloys has taken a hill-climbing approach to date, with incremental advances. Throughout the last century, aluminium (Al) alloy design has been essentially empirical and iterative, based on…

Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work…

The deployment of IoT (Internet of Things) sensor-based machine learning models in industrial systems for anomaly classification tasks poses significant challenges due to distribution shifts, as the training data acquired in controlled…

CO2 reduction requires efficient catalysts, yet materials discovery remains bottlenecked by 10-20 year development cycles requiring deep domain expertise. This paper demonstrates how large language models can assist the catalyst discovery…

Automated Machine Learning (AutoML) has been used successfully in settings where the learning task is assumed to be static. In many real-world scenarios, however, the data distribution will evolve over time, and it is yet to be shown…

Hydrogen has emerged as a promising energy source, holding the key to achieve low-carbon and sustainable mobility. However, its applications are still limited by modest conversion efficiency in the electrocatalytic oxygen reduction reaction…