日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents

Hessian QM9:隐式溶剂中分子Hessian矩阵的量子化学数据库

Williams, Nicholas J; Kabalan, Lara; Stojanovic, Ljiljana; Zólyomi, Viktor; Pyzer-Knapp, Edward O

Sequential closed-loop Bayesian optimization as a guide for organic molecular metallophotocatalyst formulation discovery

顺序闭环贝叶斯优化作为有机分子金属光催化剂配方发现的指导

Xiaobo Li #, Yu Che #, Linjiang Chen #, Tao Liu, Kewei Wang, Lunjie Liu, Haofan Yang, Edward O Pyzer-Knapp, Andrew I Cooper

DGCNN approach links metagenome-derived taxon and functional information providing insight into global soil organic carbon

DGCNN方法将宏基因组衍生的分类单元和功能信息联系起来,从而深入了解全球土壤有机碳。

Gardiner, Laura-Jayne; Marshall, Matthew; Reusch, Katharina; Dearden, Chris; Birmingham, Mark; Carrieri, Anna Paola; Pyzer-Knapp, Edward O; Krishna, Ritesh; Neal, Andrew L

Bayesian Self-Optimization for Telescoped Continuous Flow Synthesis

贝叶斯自优化在伸缩连续流合成中的应用

Clayton, Adam D; Pyzer-Knapp, Edward O; Purdie, Mark; Jones, Martin F; Barthelme, Alexandre; Pavey, John; Kapur, Nikil; Chamberlain, Thomas W; Blacker, A John; Bourne, Richard A

Combining explainable machine learning, demographic and multi-omic data to inform precision medicine strategies for inflammatory bowel disease

结合可解释机器学习、人口统计学和多组学数据,为炎症性肠病精准医疗策略提供信息

Gardiner, Laura-Jayne; Carrieri, Anna Paola; Bingham, Karen; Macluskie, Graeme; Bunton, David; McNeil, Marian; Pyzer-Knapp, Edward O

Accelerating computational discovery of porous solids through improved navigation of energy-structure-function maps

通过改进能量-结构-功能图的导航,加速多孔固体的计算发现

Pyzer-Knapp, Edward O; Chen, Linjiang; Day, Graeme M; Cooper, Andrew I

Explainable AI reveals changes in skin microbiome composition linked to phenotypic differences

可解释人工智能揭示了与表型差异相关的皮肤微生物组组成变化

Carrieri, Anna Paola; Haiminen, Niina; Maudsley-Barton, Sean; Gardiner, Laura-Jayne; Murphy, Barry; Mayes, Andrew E; Paterson, Sarah; Grimshaw, Sally; Winn, Martyn; Shand, Cameron; Hadjidoukas, Panagiotis; Rowe, Will P M; Hawkins, Stacy; MacGuire-Flanagan, Ashley; Tazzioli, Jane; Kenny, John G; Parida, Laxmi; Hoptroff, Michael; Pyzer-Knapp, Edward O

Using human in vitro transcriptome analysis to build trustworthy machine learning models for prediction of animal drug toxicity

利用人类体外转录组分析构建可信赖的机器学习模型,用于预测动物药物毒性

Gardiner, Laura-Jayne; Carrieri, Anna Paola; Wilshaw, Jenny; Checkley, Stephen; Pyzer-Knapp, Edward O; Krishna, Ritesh

Streaming histogram sketching for rapid microbiome analytics

用于快速微生物组分析的流式直方图绘制

Rowe, Will Pm; Carrieri, Anna Paola; Alcon-Giner, Cristina; Caim, Shabhonam; Shaw, Alex; Sim, Kathleen; Kroll, J Simon; Hall, Lindsay J; Pyzer-Knapp, Edward O; Winn, Martyn D

Machine learning exciton dynamics

机器学习激子动力学

Häse, Florian; Valleau, Stéphanie; Pyzer-Knapp, Edward; Aspuru-Guzik, Alán