Related papers: The Catechol Benchmark: Time-series Solvent Select…

Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learning has proven effective in compensating for the lack in…

Over the past decade, machine learning techniques have revolutionized how research is done, from designing new materials and predicting their properties to assisting drug discovery to advancing cybersecurity. Recently, we added to this list…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…

Machine learning techniques are now routinely encountered in research laboratories across the globe. Impressive progress has been made through ML and AI techniques with regards to large data set processing. This progress has increased the…

Previously, using forward-flux sampling (FFS) and machine learning (ML), we developed multivariate alarm systems to counter rare un-postulated abnormal events. Our alarm systems utilized ML-based predictive models to quantify committer…

Developing improved predictive models for multi-molecular systems is crucial, as nearly every chemical product used results from a mixture of chemicals. While being a vital part of the industry pipeline, the chemical mixture space remains…

Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this…

It is important to develop sustainable processes in materials science and manufacturing that are environmentally friendly. AI can play a significant role in decision support here as evident from our earlier research leading to tools…

Time series forecasts are widely used to inform decisions. Human decision-makers interpret these forecasts, incorporate prior experience and uncertainty about future outcomes, and then make a decision. In this paper, we propose a new…

Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…

Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…

The availability of large-scale datasets on which to train, benchmark and test algorithms has been central to the rapid development of machine learning as a discipline and its maturity as a research discipline. Despite considerable…

Benchmark datasets play a central role in the organization of machine learning research. They coordinate researchers around shared research problems and serve as a measure of progress towards shared goals. Despite the foundational role of…

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…

Machine learning algorithms often struggle to eliminate inherent data biases, particularly those arising from unreliable labels, which poses a significant challenge in ensuring fairness. Existing fairness techniques that address label bias…

Fast and accurate simulation of complex chemical systems in environments such as solutions is a long standing challenge in theoretical chemistry. In recent years, machine learning has extended the boundaries of quantum chemistry by…

Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…

Humans have a remarkable ability to quickly and effectively learn new concepts in a continuous manner without forgetting old knowledge. Though deep learning has made tremendous successes on various computer vision tasks, it faces challenges…

Enzyme mining is rapidly evolving as a data-driven strategy to identify biocatalysts with tailored functions from the vast landscape of uncharacterized proteins. The integration of machine learning into these workflows enables…