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Digital discovery

Showing results (61-70 of 131) with videos related to

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Digital Discovery|March 28, 2022
<i>ChemSpaX</i>: exploration of chemical space by automated functionalization of molecular scaffoldAdarsh V Kalikadien, Evgeny A Pidko, Vivek Sinha
Digital Discovery|April 17, 2023
Krein support vector machine classification of antimicrobial peptidesJoseph Redshaw, Darren S J Ting, Alex Brown, et al.
Digital Discovery|October 20, 2025
A python workflow definition for computational materials designJan Janssen, Janine George, Julian Geiger, et al.
Digital Discovery|September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition statesJohannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Digital Discovery|July 7, 2025
af2rave: protein ensemble generation with physics-based samplingDa Teng, Vanessa J Meraz, Akashnathan Aranganathan, et al.
Digital Discovery|July 4, 2025
Atomate2: modular workflows for materials scienceAlex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, et al.
Digital Discovery|May 23, 2025
MOFChecker: a package for validating and correcting metal-organic framework (MOF) structuresXin Jin, Kevin Maik Jablonka, Elias Moubarak, et al.
Digital Discovery|May 12, 2025
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentialsMaximilian X Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen, et al.
Digital Discovery|September 15, 2025
Uncertainty in the era of machine learning for atomistic modelingFederico Grasselli, Sanggyu Chong, Venkat Kapil, et al.
Digital Discovery|September 12, 2025
Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalystR A Talmazan, J Gamper, I Castillo, et al.
Pageof 14

Showing results (61-70 of 131) with videos related to

Sort By:
Pageof 14
Digital Discovery|March 28, 2022
<i>ChemSpaX</i>: exploration of chemical space by automated functionalization of molecular scaffoldAdarsh V Kalikadien, Evgeny A Pidko, Vivek Sinha
Digital Discovery|April 17, 2023
Krein support vector machine classification of antimicrobial peptidesJoseph Redshaw, Darren S J Ting, Alex Brown, et al.
Digital Discovery|October 20, 2025
A python workflow definition for computational materials designJan Janssen, Janine George, Julian Geiger, et al.
Digital Discovery|September 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition statesJohannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian, et al.
Digital Discovery|July 7, 2025
af2rave: protein ensemble generation with physics-based samplingDa Teng, Vanessa J Meraz, Akashnathan Aranganathan, et al.
Digital Discovery|July 4, 2025
Atomate2: modular workflows for materials scienceAlex M Ganose, Hrushikesh Sahasrabuddhe, Mark Asta, et al.
Digital Discovery|May 23, 2025
MOFChecker: a package for validating and correcting metal-organic framework (MOF) structuresXin Jin, Kevin Maik Jablonka, Elias Moubarak, et al.
Digital Discovery|May 12, 2025
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentialsMaximilian X Tiefenbacher, Brigitta Bachmair, Cheng Giuseppe Chen, et al.
Digital Discovery|September 15, 2025
Uncertainty in the era of machine learning for atomistic modelingFederico Grasselli, Sanggyu Chong, Venkat Kapil, et al.
Digital Discovery|September 12, 2025
Coupling causality and interpretable machine learning to reveal the reaction coordinate of C-N coupling with a supramolecular Cu-calix[8]arene catalystR A Talmazan, J Gamper, I Castillo, et al.
Pageof 14