Search Results - "Griffiths, Ryan Rhys"

Constrained Bayesian optimization for automatic chemical design using variational autoencoders by Griffiths, Ryan-Rhys, Hernández-Lobato, José Miguel

“…Automatic Chemical Design is a framework for generating novel molecules with optimized properties. The original scheme, featuring Bayesian optimization over…”
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Data-driven discovery of molecular photoswitches with multioutput Gaussian processes by Griffiths, Ryan-Rhys, Greenfield, Jake L, Thawani, Aditya R, Jamasb, Arian R, Moss, Henry B, Bourached, Anthony, Jones, Penelope, McCorkindale, William, Aldrick, Alexander A, Fuchter, Matthew J, Lee, Alpha A

“…Photoswitchable molecules display two or more isomeric forms that may be accessed using light. Separating the electronic absorption bands of these isomers is…”
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Achieving robustness to aleatoric uncertainty with heteroscedastic Bayesian optimisation by Griffiths, Ryan-Rhys, A Aldrick, Alexander, Garcia-Ortegon, Miguel, Lalchand, Vidhi, Lee, Alpha A

“…Abstract Bayesian optimisation is a sample-efficient search methodology that holds great promise for accelerating drug and materials discovery programs. A…”
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Generative model‐enhanced human motion prediction by Bourached, Anthony, Griffiths, Ryan‐Rhys, Gray, Robert, Jha, Ashwani, Nachev, Parashkev

“…The task of predicting human motion is complicated by the natural heterogeneity and compositionality of actions, necessitating robustness to distributional…”
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Analyzing global utilization and missed opportunities in debt-for-nature swaps with generative AI by Tkachenko, Nataliya, Frieder, Simon, Griffiths, Ryan-Rhys, Nedopil, Christoph

“…We deploy a prompt-augmented GPT-4 model to distill comprehensive datasets on the global application of debt-for-nature swaps (DNS), a pivotal financial tool…”
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Mapping Materials and Molecules by Cheng, Bingqing, Griffiths, Ryan-Rhys, Wengert, Simon, Kunkel, Christian, Stenczel, Tamas, Zhu, Bonan, Deringer, Volker L, Bernstein, Noam, Margraf, Johannes T, Reuter, Karsten, Csanyi, Gabor

“…Conspectus The visualization of data is indispensable in scientific research, from the early stages when human insight forms to the final step of communicating…”
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Modeling the Multiwavelength Variability of Mrk 335 Using Gaussian Processes by Griffiths, Ryan-Rhys, Jiang, Jiachen, Buisson, Douglas J. K., Wilkins, Dan, Gallo, Luigi C., Ingram, Adam, Lee, Alpha A., Grupe, Dirk, Kara, Erin, Parker, Michael L., Alston, William, Bourached, Anthony, Cann, George, Young, Andrew, Komossa, S.

“…Abstract The optical and UV variability of the majority of active galactic nuclei may be related to the reprocessing of rapidly changing X-ray emission from a…”
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Bayesian optimisation for additive screening and yield improvements - beyond one-hot encoding by Rankovi, Bojana, Griffiths, Ryan-Rhys, Moss, Henry B, Schwaller, Philippe

“…Reaction additives are critical in dictating the outcomes of chemical processes making their effective screening vital for research. Conventional…”
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Applications of Gaussian Processes at Extreme Lengthscales: From Molecules to Black Holes by Griffiths, Ryan-Rhys

“…In many areas of the observational and experimental sciences data is scarce. Data observation in high-energy astrophysics is disrupted by celestial occlusions…”
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Achieving Robustness to Aleatoric Uncertainty with Heteroscedastic Bayesian Optimisation by Griffiths, Ryan-Rhys, Aldrick, Alexander A, Garcia-Ortegon, Miguel, Lalchand, Vidhi R, Lee, Alpha A

“…Mach. Learn.: Sci. Technol. 3 015004 (2022) Bayesian optimisation is a sample-efficient search methodology that holds great promise for accelerating drug and…”
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Constrained Bayesian optimization for automatic chemical design using variational autoencoders† †Electronic supplementary information (ESI) available: Additional experimental results validating the algorithm configuration on the toy Branin-Hoo function. See DOI: 10.1039/c9sc04026a by Griffiths, Ryan-Rhys, Hernández-Lobato, José Miguel

“…Automatic Chemical Design is a framework for generating novel molecules with optimized properties. Automatic Chemical Design is a framework for generating…”
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Modelling the Multiwavelength Variability of Mrk 335 using Gaussian Processes by Griffiths, Ryan-Rhys, Jiang, Jiachen, Buisson, Douglas J. K, Wilkins, Dan R, Gallo, Luigi C, Ingram, Adam, Lee, Alpha A, Grupe, Dirk, Kara, Erin, Parker, Michael L, Alston, William, Bourached, Anthony, Cann, George, Young, Andrew, Komossa, S

“…The optical and UV variability of the majority of AGN may be related to the reprocessing of rapidly-changing X-ray emission from a more compact region near the…”
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On the voltage-controlled assembly of nanoparticle arrays at electrochemical solid/liquid interfaces by Zagar, Cristian, Griffiths, Ryan-Rhys, Podgornik, Rudolf, Kornyshev, Alexei A.

“…Research in the field of nanoplasmonic metamaterials is moving towards more and more interesting and, potentially useful, applications. In this paper we focus…”
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HEBO: An Empirical Study of Assumptions in Bayesian Optimisation by Cowen-Rivers, Alexander I., Lyu, Wenlong, Tutunov, Rasul, Wang, Zhi, Grosnit, Antoine, Griffiths, Ryan Rhys, Maraval, Alexandre Max, Jianye, Hao, Wang, Jun, Peters, Jan, Bou-Ammar, Haitham

“…In this work we rigorously analyse assumptions inherent to black-box optimisation hyper-parameter tuning tasks. Our results on the Bayesmark benchmark indicate…”
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HEBO: Pushing The Limits of Sample-Efficient Hyper-parameter Optimisation by Cowen-Rivers, Alexander I, Lyu, Wenlong, Tutunov, Rasul, Wang, Zhi, Grosnit, Antoine, Griffiths, Ryan Rhys, Maraval, Alexandre Max, Hao Jianye, Wang, Jun, Peters, Jan, Bou-Ammar, Haitham

“…In this work we rigorously analyse assumptions inherent to black-box optimisation hyper-parameter tuning tasks. Our results on the Bayesmark benchmark indicate…”
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A Theory of a Self-Assembling Electrovariable Smart Mirror by Griffiths, Ryan-Rhys

“…A theory describing the forces governing the self-assembly of nanoparticles at the solid-liquid interface is developed. In the process, new theoretical results…”
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Gaussian Process Molecule Property Prediction with FlowMO by Moss, Henry B, Griffiths, Ryan-Rhys

“…We present FlowMO: an open-source Python library for molecular property prediction with Gaussian Processes. Built upon GPflow and RDKit, FlowMO enables the…”
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Extracting associations and meanings of objects depicted in artworks through bi-modal deep networks by Kell, Gregory, Griffiths, Ryan-Rhys, Bourached, Anthony, Stork, David G

“…We present a novel bi-modal system based on deep networks to address the problem of learning associations and simple meanings of objects depicted in "authored"…”
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Data Considerations in Graph Representation Learning for Supply Chain Networks by Aziz, Ajmal, Kosasih, Edward Elson, Griffiths, Ryan-Rhys, Brintrup, Alexandra

“…Supply chain network data is a valuable asset for businesses wishing to understand their ethical profile, security of supply, and efficiency. Possession of a…”
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Dataset Bias in the Natural Sciences: A Case Study in Chemical Reaction Prediction and Synthesis Design by Griffiths, Ryan-Rhys, Schwaller, Philippe, Lee, Alpha A

“…Datasets in the Natural Sciences are often curated with the goal of aiding scientific understanding and hence may not always be in a form that facilitates the…”
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