PMID- 37720754
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20230920
IS  - 2470-1343 (Electronic)
IS  - 2470-1343 (Linking)
VI  - 8
IP  - 36
DP  - 2023 Sep 12
TI  - Marie and BERT-A Knowledge Graph Embedding Based Question Answering System for 
      Chemistry.
PG  - 33039-33057
LID - 10.1021/acsomega.3c05114 [doi]
AB  - This paper presents a novel knowledge graph question answering (KGQA) system for 
      chemistry, which is implemented on hybrid knowledge graph embeddings, aiming to 
      provide fact-oriented information retrieval for chemistry-related research and 
      industrial applications. Unlike other existing designs, the system operates on 
      multiple embedding spaces, which use various embedding methods and queries the 
      embedding spaces in parallel. With the answers returned from multiple embedding 
      spaces, the system leverages a score alignment model to adjust the answer scores 
      and rerank the answers. Further, the system implements an algorithm to derive 
      implicit multihop relations to handle the complexities of deep ontologies and 
      improve multihop question answering. The system also implements a BERT-based 
      bidirectional entity-linking model to enhance the robustness and accuracy of the 
      entity-linking module. The system uses a joint numerical embedding model to 
      efficiently handle numerical filtering questions. Further, it can invoke semantic 
      agents to perform dynamic calculations autonomously. Finally, the KGQA system 
      handles numerous chemical reaction mechanisms using semantic parsing supported by 
      a Linked Data Fragment server. This paper evaluates the accuracy of each module 
      within the KGQA system with a chemistry question data set.
CI  - (c) 2023 The Authors. Published by American Chemical Society.
FAU - Zhou, Xiaochi
AU  - Zhou X
AD  - Department of Chemical Engineering and Biotechnology, University of Cambridge, 
      Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.
FAU - Zhang, Shaocong
AU  - Zhang S
AD  - CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 
      Create Way, CREATE Tower, #05-05, Singapore 138602, Singapore.
FAU - Agarwal, Mehal
AU  - Agarwal M
AD  - CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 
      Create Way, CREATE Tower, #05-05, Singapore 138602, Singapore.
FAU - Akroyd, Jethro
AU  - Akroyd J
AUID- ORCID: 0000-0002-2143-8656
AD  - Department of Chemical Engineering and Biotechnology, University of Cambridge, 
      Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.
AD  - CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 
      Create Way, CREATE Tower, #05-05, Singapore 138602, Singapore.
AD  - CMCL Innovations, Sheraton House, Castle Park, Cambridge CB3 0AX, U.K.
FAU - Mosbach, Sebastian
AU  - Mosbach S
AUID- ORCID: 0000-0001-7018-9433
AD  - Department of Chemical Engineering and Biotechnology, University of Cambridge, 
      Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.
AD  - CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 
      Create Way, CREATE Tower, #05-05, Singapore 138602, Singapore.
AD  - CMCL Innovations, Sheraton House, Castle Park, Cambridge CB3 0AX, U.K.
FAU - Kraft, Markus
AU  - Kraft M
AUID- ORCID: 0000-0002-4293-8924
AD  - Department of Chemical Engineering and Biotechnology, University of Cambridge, 
      Philippa Fawcett Drive, Cambridge CB3 0AS, U.K.
AD  - CARES, Cambridge Centre for Advanced Research and Education in Singapore, 1 
      Create Way, CREATE Tower, #05-05, Singapore 138602, Singapore.
AD  - CMCL Innovations, Sheraton House, Castle Park, Cambridge CB3 0AX, U.K.
AD  - School of Chemical and Biomedical Engineering, Nanyang Technological University, 
      62 Nanyang Drive, Singapore 637459, Singapore.
AD  - The Alan Turing Institute, London NW1 2DB, U.K.
LA  - eng
PT  - Journal Article
DEP - 20230825
PL  - United States
TA  - ACS Omega
JT  - ACS omega
JID - 101691658
PMC - PMC10500657
COIS- The authors declare no competing financial interest.
EDAT- 2023/09/18 06:42
MHDA- 2023/09/18 06:43
PMCR- 2023/08/25
CRDT- 2023/09/18 04:45
PHST- 2023/07/16 00:00 [received]
PHST- 2023/08/03 00:00 [accepted]
PHST- 2023/09/18 06:43 [medline]
PHST- 2023/09/18 06:42 [pubmed]
PHST- 2023/09/18 04:45 [entrez]
PHST- 2023/08/25 00:00 [pmc-release]
AID - 10.1021/acsomega.3c05114 [doi]
PST - epublish
SO  - ACS Omega. 2023 Aug 25;8(36):33039-33057. doi: 10.1021/acsomega.3c05114. 
      eCollection 2023 Sep 12.