10 papers · ranked by Valyu relevance
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Meta-GGA density functional theory (DFT) is an important method in ab initio materials modelling; however, its computational cost limits applicability for generating large datasets or simulating extended length and time scales, as necessary for modern materials discovery. Deorbitalization is a promising strategy to…
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Machine olfaction—the artificial replication of the sense of smell—faces significant challenges due to the absence of large, standardized training datasets. Unlike vision, language, and audio models, which benefit from extensive corpora such as ImageNet, GLUE, and AudioSet, olfaction lacks scaled equivalents and…
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Computational toxicology plays a pivotal role in modern drug discovery and environmental risk assessment; however, the reliability of predictive models on unseen chemical scaffolds remains a critical bottleneck. Deep learning architectures, despite their prevalence, are susceptible to ’silent failures’—yielding…
Tianfan Jin, Brett M Savoie
Contemporary machine learning algorithms have largely succeeded in automating the development of mathematical models from data. Although this is a striking accomplishment, it leaves unaddressed the multitude of scenarios, especially across the chemical sciences and engineering, where deductive, rather than inductive…
Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen + 5 more
Machine learning (ML) systems have enabled the modelling of quantitative structure-property relationships (QSPR) and structure-activity relationships (QSAR) using existing experimental data to predict target properties for new molecules. These property predictors hold significant potential in accelerating drug…
Thomas Lynn, Julio Ottino, Richard Lueptow, Paul Umbanhowar
Cut-and-shuffle mixing is an instructive candidate system with which to assess the potential of machine learning (ML) as an approach to solve difficult mixing problems. We focus on a specific subset of cut-and-shuffle systems, the one-dimensional interval exchange transform. This class of mixing operations is well…
Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi + 3 more
Massive scale, both in terms of data availability and computation, enables significant breakthroughs in key application areas of deep learning such as natural language processing (NLP) and computer vision. There is emerging evidence that scale may be a key ingredient in scientific deep learning, but the importance of…
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This study presents a validation and refinement of the “yellow cards” error detection workflow that can be applied to any property connected to molecular structure. In our implementation the workflow employed 5 predictive models with each assigning a “yellow card” to 5% of the entries with worst prediction accuracy.…
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In molecular machine learning, the choice of the representation of molecules can have a significant impact on model performance. However, understanding the root causes of these performance differences often proves challenging. One promising approach to explore model behavior is representational alignment, which…
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The accurate prediction of fuel mixture properties is essential for the development of alternative fuels, yet remains challenging under data-scarce conditions due to the combinatorial complexity of multi-component systems. In this study, we present a systematic evaluation of three machine learning (ML)…