Zobrazeno 1 - 7
of 7
pro vyhledávání: '"David Buterez"'
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-18 (2024)
Abstract We investigate the potential of graph neural networks for transfer learning and improving molecular property prediction on sparse and expensive to acquire high-fidelity data by leveraging low-fidelity measurements as an inexpensive proxy for
Externí odkaz:
https://doaj.org/article/251a42072929455bae64c461d4f81cc6
Publikováno v:
Communications Chemistry, Vol 6, Iss 1, Pp 1-11 (2023)
Abstract Atom-centred neural networks represent the state-of-the-art for approximating the quantum chemical properties of molecules, such as internal energies. While the design of machine learning architectures that respect chemical principles has co
Externí odkaz:
https://doaj.org/article/0408d9d75f634d17829a190fbf257f59
Autor:
David Buterez
Publikováno v:
Scientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
Abstract Deoxyribonucleic acid (DNA) has shown great promise in enabling computational applications, most notably in the fields of DNA digital data storage and DNA computing. Information is encoded as DNA strands, which will naturally bind in solutio
Externí odkaz:
https://doaj.org/article/e649b18dc2604c9dbe0031031d6e1773
High-throughput screening (HTS), as one of the key techniques in drug discovery, is frequently used to identify promising drug candidates in a largely automated and cost-effective way. One of the necessary conditions for successful HTS campaigns is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::598aa8282d9f72a327056e17bfb54afa
https://www.repository.cam.ac.uk/handle/1810/349633
https://www.repository.cam.ac.uk/handle/1810/349633
MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning
High-throughput screening (HTS), as one of the key techniques in drug discovery, is frequently used to identify promising drug candidates in a largely automated and cost-effective way. One of the necessary conditions for successful HTS campaigns is a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c7c03f6d945cd535ba8648bc7a261ddf
https://doi.org/10.26434/chemrxiv-2022-cb3tz
https://doi.org/10.26434/chemrxiv-2022-cb3tz
High throughput screening (HTS) is one of the leading techniques for hit identification in drug discovery and is often done in two phases, primary and confirmatory. The resulting data is multi-fidelity, with noisy primary screening data available on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::73949512e9d1f380ce8e7e6bcddb651e
https://doi.org/10.26434/chemrxiv-2022-dsbm5
https://doi.org/10.26434/chemrxiv-2022-dsbm5
Publikováno v:
Bioinformatics (Oxford, England). 38(5)
Motivation Single-cell RNA sequencing allows high-resolution views of individual cells for libraries of up to millions of samples, thus motivating the use of deep learning for analysis. In this study, we introduce the use of graph neural networks for