11 papers · ranked by Valyu relevance
Kan Hatakeyama-Sato, Seigo Watanabe, Naoki Yamane, Yasuhiko Igarashi + 1 more
Materials informatics and cheminformatics struggle with data scarcity, hindering the extraction of significant relationships between structures and properties. The "Ugly Duckling" theorem, suggesting the difficulty of data processing without assumptions or prior knowledge, exacerbates this problem. Current…
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Solubility is critical in drug discovery and development, as it significantly influences a medication's bioavailability and therapeutic efficacy. Understanding solubility at the early stages of drug discovery is essential for minimizing resource consumption and enhancing the likelihood of clinical success via…
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High-throughput experimentation (HTE) in materials science generates vast, high-dimensional datasets relating synthesis parameters to material properties. While machine learning (ML) models excel at predicting properties from these parameters, they often fail to distinguish causal drivers from merely correlated…
Liwei Cao, Danilo Russo, Vassilios S. Vassiliadis, Alexei Lapkin
A mixed-integer nonlinear programming (MINLP) formulation for symbolic regression was proposed to identify physical models from noisy experimental data. The formulation was tested using numerical models and was found to be more efficient than the previous literature example with respect to the number of predictor…
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Experimental design plays an important role in efficiently acquiring informative data for system characterization and deriving robust conclusions under resource limitations. Recent advancements in high-throughput experimentation coupled with machine learning have notably improved experimental procedures. While Bayesian…
Suvo Banik, Karthik Balasubramanian, Sukriti Manna, Sybil Derrible + 1 more
Identifying key descriptors and understanding important features across different classes of materials are crucial for machine learning (ML) tools to both predict material properties and reveal the physics underlying any process of interest. Traditionally, the predictive modeling of elastic properties of materials is…
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Quantities calculated from molecular simulations are often subject to an initial bias due to unrepresentative starting configurations. Initial data are usually discarded to reduce bias. Chodera's method for automated truncation point selection [J. Chem. Theory Comput. 2016, 12, 4, 1799–1805] is popular but has not been…
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This paper addresses the challenges in cell line development (CLD), the lengthy and ambiguous clone screening in upstream biopharmaceutical production. Typically, only a small subset of the later stages of CLD data is used for manually selecting lead clones. Addressing this issue, we introduce a multivariate data…
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The identification of kinetically feasible reaction pathways that connect a reactant to its product, including numerous intermediates and transition states, is crucial for predicting chemical reactions and elucidating reaction mechanisms. However, as molecular systems become increasingly complex or larger, the number…
Marina Gorostiola González, Olivier J. M. Béquignon, Emma Manners, Anna Gaulton + 7 more
Bioactivity prediction is essential in computational drug discovery, particularly within virtual screening campaigns. Despite advancements in model architectures and features, the sparsity and quality of relevant training data remain a major bottleneck. Notably, genetic variance annotation, crucial for understanding…
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Plastic mechanical recycling is the conventional technological step towards circularity. In such aspects, complex mixtures of polyolefin blends are often fed into mechanical recycling systems, resulting in moulded products with uncertain quality. To add to the difficulty of heterogeneous feedstocks, the testing of…