Materials Informatics III: Polymers, Solvents and Energetic Materials
暫譯: 材料資訊學 III：聚合物、溶劑與能量材料

本書專注於機器學習和化學資訊學在有機材料、聚合物、溶劑和能量材料的預測建模中的應用。它深入探討了機器學習如何用於預測聚合物、深共熔溶劑和離子液體的關鍵性質，以及如何在研究能量和反應性材料時提高安全性和性能。本書涵蓋了聚合物資訊學、定量結構-性質關係（QSPR）建模和計算方法等章節，是一個全面的資源，供研究人員應用預測建模技術以推進材料科學並改善材料的安全性和性能。

Dr. Kunal Roy is Professor & Ex-Head in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of the Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Incoming Fellowship (University of Manchester, 2013) and a former visiting scientist of Istituto di Ricerche Farmacologiche "Mario Negri" IRCCS, Milano, Italy. The field of his research interest is Quantitative Structure-Activity Relationship (QSAR) and Molecular Modeling with applications in Drug Design, Property Modeling, and Predictive Ecotoxicology. Dr. Roy has published more than 380 research articles in refereed journals (current SCOPUS h index 55; total citations to date more than 15000). He has also co-authored two QSAR-related books (Academic Press and Springer), edited six QSAR books (Springer, Academic Press, and IGI Global), and published more than ten book chapters. Dr. Roy is the Co-Editor-in-Chief of Molecular Diversity (Springer Nature) and an Associate Editor of the Computational and Structural Biotechnology Journal (Elsevier). Dr. Roy serves on the Editorial Boards of several International journals, including (1) European Journal of Medicinal Chemistry (Elsevier); (2) Journal of Molecular Graphics and Modelling (Elsevier); (3) Chemical Biology and Drug Design (Wiley); and (4) Expert Opinion on Drug Discovery (Informa). Apart from this, Prof. Roy is a regular reviewer for QSAR papers in the journals like Chemosphere (Elsevier), Journal of Hazardous Materials (Elsevier), Ecotoxicology and Environmental Safety (Elsevier), Journal of Chemical Information and Modeling (ACS), ACS Omega (ACS), RSC Advances (RSC), Molecular Informatics (Wiley), SAR and QSAR in Environmental Research (T&F), etc. Prof. Roy has been recipient of several awards including AICTE Career Award (2003-04), DST Fast Track Scheme for Young Scientists (2005), Bioorganic and Medicinal Chemistry Most Cited Paper 2003-2006, 2004-2007 and 2006-2009 Awards from Elsevier, The Netherlands, Bioorganic and Medicinal Chemistry Letters Most Cited Paper 2006-2009 Award from Elsevier, The Netherlands, Professor R. D. Desai 80th Birthday Commemoration Medal & Prize (2017) from Indian Chemical Society, etc. Prof. Roy has been a participant in the EU funded projects nanoBRIDGES and IONTOX apart from several national Government funded projects (UGC, AICTE, CSIR, ICMR, DBT, DAE). Prof. Roy has recently been placed in the list of the World's Top 2% science-wide author database (2023) (World rank 55 in the subfield of Medicinal & Biomolecular Chemistry) (Ioannidis, John P.A. (2024), "August 2024 data-update for "Updated science-wide author databases of standardized citation indicators", Elsevier Data Repository.

Arkaprava Banerjee is a researcher (funded by the Life Sciences Research Board, DRDO, Govt. of India) working at the Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata. Mr. Banerjee has twenty-two research articles published in reputed journals and two book chapters with overall citations of 392 and an h-index of 11 (Scopus). His ORCID identifier is 0000-0001-8468-0784. His expertise lies in similarity-based cheminformatic approaches like Read-Across and Read-Across Structure-Activity Relationship (RASAR), a novel method that combines the concept of QSAR and Read-Across. Mr. Banerjee is also a Java programmer who has developed various cheminformatic tools based on QSAR, Read-Across, and RASAR, and the tools are freely available from the DTC Laboratory Supplementary Website. He received the Prof. Anupam Sengupta Bronze Medal from Jadavpur University for securing the highest marks in Pharmaceutical Chemistry in the MPharm Examination. He has also received a special diploma awarded by the Institute of Biomedical Chemistry, Moscow, Russia, and the ASCCT Travel Award from the American Society for Cellular and Computation Toxicology. Together with Prof. Kunal Roy, he has been one of the first researchers to develop quantitative models using similarity and error-based descriptors (quantitative/classification Read-Across Structure-Activity Relationship: q-RASAR/c-RASAR models) with applications in drug design, materials science, and property modeling. Recently, he coauthored a book on "q-RASAR," which was published by Springer.

庫納爾·羅伊博士是印度加爾各答賈達夫普大學藥物技術系的教授及前系主任。他曾獲得英聯邦學術人員獎學金（2007年，曼徹斯特大學）和瑪麗·居里國際來訪獎學金（2013年，曼徹斯特大學），並曾擔任意大利米蘭的馬里奧·內格里藥理研究所（Istituto di Ricerche Farmacologiche 'Mario Negri' IRCCS）的訪問科學家。他的研究興趣領域為定量結構-活性關係（Quantitative Structure-Activity Relationship, QSAR）和分子建模，應用於藥物設計、性質建模和預測生態毒理學。羅伊博士在同行評審的期刊上發表了超過380篇研究文章（目前SCOPUS h指數為55；至今總引用次數超過15000次）。他還共同編著了兩本與QSAR相關的書籍（Academic Press和Springer），編輯了六本QSAR書籍（Springer、Academic Press和IGI Global），並發表了十多篇書章。羅伊博士是《分子多樣性》（Molecular Diversity，Springer Nature）的共同主編，以及《計算與結構生物技術期刊》（Computational and Structural Biotechnology Journal，Elsevier）的副編輯。羅伊博士還擔任多本國際期刊的編輯委員，包括（1）《歐洲藥物化學期刊》（European Journal of Medicinal Chemistry，Elsevier）；（2）《分子圖形與建模期刊》（Journal of Molecular Graphics and Modelling，Elsevier）；（3）《化學生物學與藥物設計》（Chemical Biology and Drug Design，Wiley）；以及（4）《藥物發現專家意見》（Expert Opinion on Drug Discovery，Informa）。此外，羅伊教授還是《Chemosphere》（Elsevier）、《危險材料期刊》（Journal of Hazardous Materials，Elsevier）、《生態毒理學與環境安全》（Ecotoxicology and Environmental Safety，Elsevier）、《化學信息與建模期刊》（Journal of Chemical Information and Modeling，ACS）、《ACS Omega》（ACS）、《RSC Advances》（RSC）、《分子信息學》（Molecular Informatics，Wiley）、《環境研究中的SAR與QSAR》（SAR and QSAR in Environmental Research，T&F）等期刊的QSAR論文常規審稿人。羅伊教授曾獲得多項獎項，包括AICTE職業獎（2003-04）、DST青年科學家快速通道計劃（2005）、Bioorganic and Medicinal Chemistry最被引用論文獎（2003-2006、2004-2007和2006-2009）來自荷蘭Elsevier、Bioorganic and Medicinal Chemistry Letters最被引用論文獎（2006-2009）來自荷蘭Elsevier、印度化學學會的R.D. Desai教授80週年紀念獎章及獎金（2017）等。羅伊教授參與了歐盟資助的nanoBRIDGES和IONTOX項目，以及多個國家政府資助的項目（UGC、AICTE、CSIR、ICMR、DBT、DAE）。羅伊教授最近被列入全球前2%科學作者數據庫（2023年）（在藥物與生物分子化學子領域的世界排名為55）（Ioannidis, John P.A. (2024), '2024年8月數據更新，標準化引用指標的更新科學作者數據庫', Elsevier數據庫）。

阿卡普拉瓦·班納吉是印度政府國防研究與發展組織（DRDO）生命科學研究委員會資助的研究員，工作於加爾各答賈達夫普大學藥物理論與化學信息學實驗室。班納吉先生在知名期刊上發表了22篇研究文章和兩篇書章，總引用次數為392，h指數為11（Scopus）。他的ORCID識別碼為0000-0001-8468-0784。他的專長在於基於相似性的化學信息學方法，如Read-Across和Read-Across結構-活性關係（RASAR），這是一種結合QSAR和Read-Across概念的新方法。班納吉先生也是一名Java程序員，開發了多種基於QSAR、Read-Across和RASAR的化學信息學工具，這些工具可從DTC實驗室補充網站免費獲得。他因在藥物化學碩士考試中獲得最高分而獲得賈達夫普大學的安努帕姆·森古普塔教授銅獎。他還獲得了俄羅斯莫斯科生物醫學化學研究所頒發的特別文憑，以及美國細胞與計算毒理學會的ASCCT旅行獎。與庫納爾·羅伊教授共同合作，他是首批使用相似性和基於誤差的描述符（定量/分類Read-Across結構-活性關係：q-RASAR/c-RASAR模型）開發定量模型的研究人員之一，應用於藥物設計、材料科學和性質建模。最近，他共同編著了一本名為《q-RASAR》的書籍，該書由Springer出版。