FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2946965984> ?p ?o ?g. }

• W2946965984 abstract "The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models." @default.
• W2946965984 created "2019-06-07" @default.
• W2946965984 creator A5015637398 @default.
• W2946965984 creator A5022581666 @default.
• W2946965984 creator A5029665492 @default.
• W2946965984 creator A5052771582 @default.
• W2946965984 creator A5071495561 @default.
• W2946965984 date "2019-05-31" @default.
• W2946965984 modified "2023-09-27" @default.
• W2946965984 title "SELFIES: a robust representation of semantically constrained graphs with an example application in chemistry." @default.
• W2946965984 cites W1577544661 @default.
• W2946965984 cites W1975147762 @default.
• W2946965984 cites W1982792699 @default.
• W2946965984 cites W2015275764 @default.
• W2946965984 cites W2046376233 @default.
• W2946965984 cites W2049654081 @default.
• W2946965984 cites W2100473511 @default.
• W2946965984 cites W2124479173 @default.
• W2946965984 cites W2157331557 @default.
• W2946965984 cites W2244690429 @default.
• W2946965984 cites W2527189750 @default.
• W2946965984 cites W2596367596 @default.
• W2946965984 cites W2618625858 @default.
• W2946965984 cites W2624637765 @default.
• W2946965984 cites W2734937815 @default.
• W2946965984 cites W2746340587 @default.
• W2946965984 cites W2765398234 @default.
• W2946965984 cites W2772823114 @default.
• W2946965984 cites W2786103815 @default.
• W2946965984 cites W2786565076 @default.
• W2946965984 cites W2786722833 @default.
• W2946965984 cites W2805002767 @default.
• W2946965984 cites W2883583109 @default.
• W2946965984 cites W2884775584 @default.
• W2946965984 cites W2889272453 @default.
• W2946965984 cites W2891814056 @default.
• W2946965984 cites W2893749619 @default.
• W2946965984 cites W2906453878 @default.
• W2946965984 cites W2912228780 @default.
• W2946965984 cites W2914542247 @default.
• W2946965984 cites W2921582471 @default.
• W2946965984 cites W2923537029 @default.
• W2946965984 cites W2949382160 @default.
• W2946965984 cites W2963121966 @default.
• W2946965984 cites W2963676163 @default.
• W2946965984 cites W2964108670 @default.
• W2946965984 cites W2964127395 @default.
• W2946965984 cites W2965344674 @default.
• W2946965984 cites W3100751385 @default.
• W2946965984 cites W3100839802 @default.
• W2946965984 cites W3102705058 @default.
• W2946965984 cites W3105397148 @default.
• W2946965984 hasPublicationYear "2019" @default.
• W2946965984 type Work @default.
• W2946965984 sameAs 2946965984 @default.
• W2946965984 citedByCount "15" @default.
• W2946965984 countsByYear W29469659842018 @default.
• W2946965984 countsByYear W29469659842019 @default.
• W2946965984 countsByYear W29469659842020 @default.
• W2946965984 countsByYear W29469659842021 @default.
• W2946965984 crossrefType "posted-content" @default.
• W2946965984 hasAuthorship W2946965984A5015637398 @default.
• W2946965984 hasAuthorship W2946965984A5022581666 @default.
• W2946965984 hasAuthorship W2946965984A5029665492 @default.
• W2946965984 hasAuthorship W2946965984A5052771582 @default.
• W2946965984 hasAuthorship W2946965984A5071495561 @default.
• W2946965984 hasConcept C103697762 @default.
• W2946965984 hasConcept C119857082 @default.
• W2946965984 hasConcept C121332964 @default.
• W2946965984 hasConcept C132010649 @default.
• W2946965984 hasConcept C154945302 @default.
• W2946965984 hasConcept C15744967 @default.
• W2946965984 hasConcept C157486923 @default.
• W2946965984 hasConcept C167966045 @default.
• W2946965984 hasConcept C17744445 @default.
• W2946965984 hasConcept C185592680 @default.
• W2946965984 hasConcept C188147891 @default.
• W2946965984 hasConcept C199360897 @default.
• W2946965984 hasConcept C199539241 @default.
• W2946965984 hasConcept C2776359362 @default.
• W2946965984 hasConcept C33332235 @default.
• W2946965984 hasConcept C39890363 @default.
• W2946965984 hasConcept C41008148 @default.
• W2946965984 hasConcept C527412718 @default.
• W2946965984 hasConcept C55493867 @default.
• W2946965984 hasConcept C74187038 @default.
• W2946965984 hasConcept C80444323 @default.
• W2946965984 hasConcept C94625758 @default.
• W2946965984 hasConceptScore W2946965984C103697762 @default.
• W2946965984 hasConceptScore W2946965984C119857082 @default.
• W2946965984 hasConceptScore W2946965984C121332964 @default.
• W2946965984 hasConceptScore W2946965984C132010649 @default.
• W2946965984 hasConceptScore W2946965984C154945302 @default.
• W2946965984 hasConceptScore W2946965984C15744967 @default.
• W2946965984 hasConceptScore W2946965984C157486923 @default.
• W2946965984 hasConceptScore W2946965984C167966045 @default.
• W2946965984 hasConceptScore W2946965984C17744445 @default.
• W2946965984 hasConceptScore W2946965984C185592680 @default.
• W2946965984 hasConceptScore W2946965984C188147891 @default.
• W2946965984 hasConceptScore W2946965984C199360897 @default.

• next