Machine learning in multiscale modeling and simulations of molecular systems
Collective variables (CVs) are low-dimensional representations of the state of a complex system, which help us rationalize molecular conformations and sample free energy landscapes with molecular dynamics simulations. However, identifying a representative set of CVs for a given system is far from o...
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| Format: | Doctoral Thesis |
| Language: | English |
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Universitat Politècnica de Catalunya
2015
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| Online Access: | http://hdl.handle.net/10803/299536 |