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Ross D. King, Nathalie Marchand-Geneste, and Bjørn K. Alsberg A quantum mechanics based representation of molecules for machine inference

The article mentioned above has been submitted to the Electronic Transactions on Artificial Intelligence, and the present page contains the review discussion. Click here for more explanations and for the webpage of theauthors: Ross D. King, Nathalie Marchand-Geneste, and Bjørn K. Alsberg. Overview of interactions N:o Question Answer(s) Continued discussion 1 15.10  Anonymous Referee 1     2 15.10  Anonymous Referee 2       Q1. Anonymous Referee 1 (15.10): Recommendation: The paper can be accepted for ETAI after minor revisions. No further refereeing round is needed. The paper describes an approach to representing molecular structure using an underlying relational quantum mechanics field description. This is a novel approach to representation of molecular structure and as such should be published. Unfortunately no results of applying this novel representation are given. It is strongly recommended that the authors augment the discussion with suggestions for concrete comparative experiments which could test whether the new representation can lead to either increased predictive performance or improved learned descriptions with respect to known representations. Q2. Anonymous Referee 2 (15.10): This paper describes a new representation of molecular structure (relational StruQT). This is an extension of a previous representation (StruQT), whereby molecules are described in terms of key points in the electron density field. The new relational representation allows for the comparison of molecular structure without the requirement of identifying equivalent critical points via reference to a common template. The authors have not, as yet, evaluated the performance of this representation. However, the paper describes an interesting and potentially useful approach to problems in molecular structure and should be published.   Background: Review Protocol Pages and the ETAI This Review Protocol Page (RPP) is a part of the webpage structure for the Electronic Transactions on Artificial Intelligence, or ETAI. The ETAI is an electronic journal that uses the Internet medium not merely for distributing the articles, but also for a novel, two-stage review procedure. The first review phase is open and allows the peer community to ask questions to the author and to create a discussion about the contribution. The second phase - called refereeing in the ETAI - is like conventional journal refereeing except that the major part of the required feedback is supposed to have occurred already in the first, review phase. The referees make a recommendation whether the article is to be accepted or declined, as usual. The article and the discussion remain on-line regardless of whether the article was accepted or not. Additional questions and discussion after the acceptance decision are welcomed. The Review Protocol Page is used as a working structure for the entire reviewing process. During the first (review) phase it accumulates the successive debate contributions. If the referees make specific comments about the article in the refereeing phase, then those comments are posted on the RPP as well, but without indicating the identity of the referee. (In many cases the referees may return simply an " accept" or " decline" recommendation, namely if sufficient feedback has been obtained already in the review phase).