Results 31 to 40 of about 17,712,238 (346)

A deep learning approach for detecting drill bit failures from a small sound dataset

Scientific Reports, 2022
Monitoring the conditions of machines is vital in the manufacturing industry. Early detection of faulty components in machines for stopping and repairing the failed components can minimize the downtime of the machine. In this article, we present a method
Thanh Tran, Nhat Truong Pham, Jan Lundgren   +2 more
doaj   +1 more source

Computational Design of Transmembrane Pores

Nature, 2020
Transmembrane channels and pores have key roles in fundamental biological processes1 and in biotechnological applications such as DNA nanopore sequencing2–4, resulting in considerable interest in the design of pore-containing proteins.
Chunfu Xu, P. Lu, T. M. G. El-Din, X. Pei, M. Johnson, A. Uyeda, M. J. Bick, Qi Xu, D. Jiang, H. Bai, G. Reggiano, Y. Hsia, T. Brunette, Jiayi Dou, D. Ma, E. Lynch, S. Boyken, Po-Ssu Huang, L. Stewart, F. DiMaio, J. Kollman, B. Luisi, Tomoaki Matsuura, W. Catterall, D. Baker   +24 more
semanticscholar   +1 more source

Data-driven discovery of 2D materials by deep generative models

npj Computational Materials, 2022
Efficient algorithms to generate candidate crystal structures with good stability properties can play a key role in data-driven materials discovery.
Peder Lyngby, Kristian Sommer Thygesen
doaj   +1 more source

Representing individual electronic states for machine learning GW band structures of 2D materials

Nature Communications, 2022
The study introduces novel methods for representing electronic states as input to machine learning models, which is used to learn high-fidelity band structures of two-dimensional materials from low- fidelity input.
Nikolaj Rørbæk Knøsgaard, Kristian Sommer Thygesen   +1 more
doaj   +1 more source

Computational Design of ACE2-Based Peptide Inhibitors of SARS-CoV-2

ACS Nano, 2020
Peptide inhibitors against the SARS-CoV-2 coronavirus, currently causing a worldwide pandemic, are designed and simulated. The inhibitors are mostly formed by two sequential self-supporting α-helices (bundle) extracted from the protease domain (PD) of ...
Yanxiao Han, P. Král
semanticscholar   +1 more source

Iterative approach to computational enzyme design [PDF]

, 2012
A general approach for the computational design of enzymes to catalyze arbitrary reactions is a goal at the forefront of the field of protein design. Recently, computationally designed enzymes have been produced for three chemical reactions through the ...
Blomberg, Rebecca, Chica, Roberto A., Hilvert, Donald, Houk, Kendall N., Kiss, Gert, Lee, Toni M., Mayo, Stephen L., Privett, Heidi K., Thomas, Leonard M.   +8 more
core   +2 more sources

Practical computational toolkits for dendrimers and dendrons structure design [PDF]

, 2017
Dendrimers and dendrons offer an excellent platform for developing novel drug delivery systems and medicines. The rational design and further development of these repetitively branched systems are restricted by difficulties in scalable synthesis and ...
A Kwok, A Quintana, AM Naylor, BP Roberts, C Yu, CD Schwieters, CW Brown, D Astruc, D Jishkariani, D Luong, DA Case, E Vacas-Córdoba, F Razmimanesh, G Kleywegt, G Kleywegt, H Arima, H-J Hsu, Helena F. Florindo, HJC Berendsen, HM Berman, I Jatczak-Pawlik, I Tanis, JC Phillips, K Öztürk, KT Al-Jamal, LF Pinto, LF Pinto, Liana C. Silva, M Bello, M Kalomiraki, M Zloh, Mire Zloh, MK Mishra, N Li, N Martinho, Nuno Martinho, R Alberto, S Ahmed, S Dong, S Ghosh, S Javor, S Raut, S Svenson, SH Kim, Steve Brocchini, Teresa Barata, TS Barata, TS Barata, TS Barata, TTC Nguyen, V Maingi, X Cai, Y Liu   +52 more
core   +3 more sources

Computational design of soluble and functional membrane protein analogues

Nature
De novo design of complex protein folds using solely computational means remains a substantial challenge1. Here we use a robust deep learning pipeline to design complex folds and soluble analogues of integral membrane proteins. Unique membrane topologies,
Casper A. Goverde, Martin Pacesa, Nicolas Goldbach, Lars J. Dornfeld, Petra E. M. Balbi, S. Georgeon, S. Rosset, Srajan Kapoor, Jagrity Choudhury, J. Dauparas, Christian Schellhaas, Simon Kozlov, David Baker, Sergey Ovchinnikov, A. Vecchio, Bruno E. Correia   +15 more
semanticscholar   +1 more source

Computational Bounds For Photonic Design

, 2019
Physical design problems, such as photonic inverse design, are typically solved using local optimization methods. These methods often produce what appear to be good or very good designs when compared to classical design methods, but it is not known how ...
Angeris, Guillermo, Boyd, Stephen, Vuckovic, Jelena   +2 more
core   +2 more sources

360-Degree Tri-Modal Scanning: Engineering a Modular Multi-Sensor Platform for Semantic Enrichment of BIM Models [PDF]

ISPRS Annals of the Photogrammetry, Remote Sensing and Spatial Information Sciences
Point clouds, image data, and corresponding processing algorithms are intensively investigated to create and enrich Building Information Models (BIM) with as-is information and maintain their value across the building lifecycle.
F. C. Collins, F. Noichl, M. Slepicka, G. Cones, A. Borrmann   +4 more
doaj   +1 more source