{"created":"2025-09-05T05:13:52.637303+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:02004358","sets":["1164:4179:1740452116224:1757047662412"]},"path":["1757047662412"],"owner":"80578","recid":"2004358","title":["化合物のSMILES記法と説明文を用いた化合物の物性予測"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2025-09-14"},"_buckets":{"deposit":"c789e3f8-8f58-4bda-beea-1d0acb1578db"},"_deposit":{"id":"2004358","pid":{"type":"depid","value":"2004358","revision_id":0},"owners":[80578],"status":"published","created_by":80578},"item_title":"化合物のSMILES記法と説明文を用いた化合物の物性予測","author_link":[],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"化合物のSMILES記法と説明文を用いた化合物の物性予測","subitem_title_language":"ja"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"教育・解釈支援","subitem_subject_scheme":"Other"}]},"item_type_id":"4","publish_date":"2025-09-14","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"名古屋大学"},{"subitem_text_value":"名古屋大学"},{"subitem_text_value":"名古屋大学"},{"subitem_text_value":"名古屋大学"},{"subitem_text_value":"東北大学"},{"subitem_text_value":"九州大学"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/2004358/files/IPSJ-NL25265005.pdf","label":"IPSJ-NL25265005.pdf"},"date":[{"dateType":"Available","dateValue":"2027-09-14"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-NL25265005.pdf","filesize":[{"value":"1.3 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"23"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"70f34d5d-0c91-40d5-8b38-6af298f20997","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2025 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"大鹿,雅史"}]},{"creatorNames":[{"creatorName":"塚越,駿"}]},{"creatorNames":[{"creatorName":"笹野,遼平"}]},{"creatorNames":[{"creatorName":"竹内,一郎"}]},{"creatorNames":[{"creatorName":"魚住,信之"}]},{"creatorNames":[{"creatorName":"有澤,美枝子"}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10115061","subitem_source_identifier_type":"NCID"}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_source_id_11":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2188-8779","subitem_source_identifier_type":"ISSN"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"創薬や材料化学などの分野では，目的とする物性を有する化合物の探索が重要である．しかし，物性測定には多大な時間とコストを要するため，その前段階で有望な化合物を効率的に選別する技術が求められる．本研究では，化合物構造の文字列表現であるSMILES記法と，化学分子データベースPubChemにおける化合物の説明文を入力とし，与えられた化合物が特定の物性を持つかどうかを予測する大規模言語モデル（LLM）ベースの分類モデルを構築する．また，イオン輸送体阻害剤の探索を題材とした実験を通し，化合物のSMILES記法に加えて説明文を用いることで物性予測の性能が向上することを示す．","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"5","bibliographic_titles":[{"bibliographic_title":"研究報告自然言語処理（NL）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2025-09-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"5","bibliographicVolumeNumber":"2025-NL-265"}]},"relation_version_is_last":true,"weko_creator_id":"80578"},"id":2004358,"updated":"2025-09-05T05:13:56.207281+00:00","links":{}}