Matches in SemOpenAlex for { <https://semopenalex.org/work/W3179875975> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W3179875975 abstract "Chemical space is routinely explored by machine learning methods to discover interesting molecules, before time-consuming experimental synthesizing is attempted. However, these methods often rely on a graph representation, ignoring 3D information necessary for determining the stability of the molecules. We propose a reinforcement learning approach for generating molecules in cartesian coordinates allowing for quantum chemical prediction of the stability. To improve sample-efficiency we learn basic chemical rules from imitation learning on the GDB-11 database to create an initial model applicable for all stoichiometries. We then deploy multiple copies of the model conditioned on a specific stoichiometry in a reinforcement learning setting. The models correctly identify low energy molecules in the database and produce novel isomers not found in the training set. Finally, we apply the model to larger molecules to show how reinforcement learning further refines the imitation learning model in domains far from the training data." @default.
- W3179875975 created "2021-07-19" @default.
- W3179875975 creator A5055016850 @default.
- W3179875975 creator A5055714128 @default.
- W3179875975 creator A5077460188 @default.
- W3179875975 creator A5081864343 @default.
- W3179875975 creator A5088740476 @default.
- W3179875975 creator A5089301599 @default.
- W3179875975 date "2021-07-11" @default.
- W3179875975 modified "2023-09-26" @default.
- W3179875975 title "Generating stable molecules using imitation and reinforcement learning" @default.
- W3179875975 hasPublicationYear "2021" @default.
- W3179875975 type Work @default.
- W3179875975 sameAs 3179875975 @default.
- W3179875975 citedByCount "2" @default.
- W3179875975 countsByYear W31798759752021 @default.
- W3179875975 crossrefType "posted-content" @default.
- W3179875975 hasAuthorship W3179875975A5055016850 @default.
- W3179875975 hasAuthorship W3179875975A5055714128 @default.
- W3179875975 hasAuthorship W3179875975A5077460188 @default.
- W3179875975 hasAuthorship W3179875975A5081864343 @default.
- W3179875975 hasAuthorship W3179875975A5088740476 @default.
- W3179875975 hasAuthorship W3179875975A5089301599 @default.
- W3179875975 hasConcept C111919701 @default.
- W3179875975 hasConcept C112972136 @default.
- W3179875975 hasConcept C119857082 @default.
- W3179875975 hasConcept C132525143 @default.
- W3179875975 hasConcept C154945302 @default.
- W3179875975 hasConcept C15744967 @default.
- W3179875975 hasConcept C177264268 @default.
- W3179875975 hasConcept C17744445 @default.
- W3179875975 hasConcept C185592680 @default.
- W3179875975 hasConcept C199360897 @default.
- W3179875975 hasConcept C199539241 @default.
- W3179875975 hasConcept C2776359362 @default.
- W3179875975 hasConcept C2778572836 @default.
- W3179875975 hasConcept C41008148 @default.
- W3179875975 hasConcept C55493867 @default.
- W3179875975 hasConcept C67203356 @default.
- W3179875975 hasConcept C74187038 @default.
- W3179875975 hasConcept C77805123 @default.
- W3179875975 hasConcept C80444323 @default.
- W3179875975 hasConcept C94625758 @default.
- W3179875975 hasConcept C97541855 @default.
- W3179875975 hasConcept C99726746 @default.
- W3179875975 hasConceptScore W3179875975C111919701 @default.
- W3179875975 hasConceptScore W3179875975C112972136 @default.
- W3179875975 hasConceptScore W3179875975C119857082 @default.
- W3179875975 hasConceptScore W3179875975C132525143 @default.
- W3179875975 hasConceptScore W3179875975C154945302 @default.
- W3179875975 hasConceptScore W3179875975C15744967 @default.
- W3179875975 hasConceptScore W3179875975C177264268 @default.
- W3179875975 hasConceptScore W3179875975C17744445 @default.
- W3179875975 hasConceptScore W3179875975C185592680 @default.
- W3179875975 hasConceptScore W3179875975C199360897 @default.
- W3179875975 hasConceptScore W3179875975C199539241 @default.
- W3179875975 hasConceptScore W3179875975C2776359362 @default.
- W3179875975 hasConceptScore W3179875975C2778572836 @default.
- W3179875975 hasConceptScore W3179875975C41008148 @default.
- W3179875975 hasConceptScore W3179875975C55493867 @default.
- W3179875975 hasConceptScore W3179875975C67203356 @default.
- W3179875975 hasConceptScore W3179875975C74187038 @default.
- W3179875975 hasConceptScore W3179875975C77805123 @default.
- W3179875975 hasConceptScore W3179875975C80444323 @default.
- W3179875975 hasConceptScore W3179875975C94625758 @default.
- W3179875975 hasConceptScore W3179875975C97541855 @default.
- W3179875975 hasConceptScore W3179875975C99726746 @default.
- W3179875975 hasLocation W31798759751 @default.
- W3179875975 hasOpenAccess W3179875975 @default.
- W3179875975 hasPrimaryLocation W31798759751 @default.
- W3179875975 hasRelatedWork W2105754823 @default.
- W3179875975 hasRelatedWork W2158150115 @default.
- W3179875975 hasRelatedWork W2316365631 @default.
- W3179875975 hasRelatedWork W2402540331 @default.
- W3179875975 hasRelatedWork W2415328688 @default.
- W3179875975 hasRelatedWork W2523124567 @default.
- W3179875975 hasRelatedWork W2789410350 @default.
- W3179875975 hasRelatedWork W2888816922 @default.
- W3179875975 hasRelatedWork W2892946038 @default.
- W3179875975 hasRelatedWork W2920329255 @default.
- W3179875975 hasRelatedWork W298069310 @default.
- W3179875975 hasRelatedWork W3024860826 @default.
- W3179875975 hasRelatedWork W3039386753 @default.
- W3179875975 hasRelatedWork W3103256699 @default.
- W3179875975 hasRelatedWork W3165527339 @default.
- W3179875975 hasRelatedWork W3185043070 @default.
- W3179875975 hasRelatedWork W3195853634 @default.
- W3179875975 hasRelatedWork W57282082 @default.
- W3179875975 hasRelatedWork W630842315 @default.
- W3179875975 hasRelatedWork W91463945 @default.
- W3179875975 isParatext "false" @default.
- W3179875975 isRetracted "false" @default.
- W3179875975 magId "3179875975" @default.
- W3179875975 workType "article" @default.