Intellectual Property

["W. Todd Wipke" <wipke : at : SECS.UCSC.EDU>]

 The recent discussion on reproducibility of computational chemistry expts
 was the basis of starting Tetrahedron Computer Methodology, a journal with
 disks and an on-line component so that parameters and data and code could
 accompany the paper in a form that could be directly read by the one doing
 the manipulation, namely, the computer.  Some scientists took the opportunity,
 but it was easier for many to publish in conventional journals where
 reproducibility is not required.  Ironically, computational chemistry is
 unique in that we can guarantee reproducibility, yet we neglect it more than
 other sub disciplines such as synthetic organic.  Of course we have many more
 variables to disclose than in the experimental for carrying out a given
 reaction, but I believe the real problem is a lack of mature ethics in the
 field of computational chemistry.
      Synthetic organic chemists take pride in citing the work of others,
 even detailed workup procedures or use of particular solvent etc.  They are
 able to read such details in the experimental sections and if they fail to
 give proper citations, they are promptly chastised by referees.  In contrast,
 computational chemists are often unable to see inside the black box, they
 find few details in the experimental sections, especially on algorithmic
 efficiencies, and other such innovations.  They seem inclined to give less
 credit to prior work, perhaps because they gained less than they wished from
 it, or perhaps because they know the referees can't recognize borrowed code
 from the scant experimental.  The missing citations not only rot the moral
 standards, they also impede readers understanding of the relation of the work
 to prior work, and of course mislead the reader.
      The question is not "How much do I have to change a code before I can
 call it my own?", but rather "How can I respect the intellectual
 property of
 the author of the code?".  Peer pressure on offenders can enforce the
 ethical
 standards and lead to improvement.  That in turn may lead to more released
 source code and more collaboration and more reproducible results.  It
 certainly will lead to a more comfortable and rewarding work environment.
 As I see it, scientific ethics are separate from patent and copyright law.
 Shortcomings or ambiguities in the latter are no excuse to violate the former.
 Similarly, the newness of the field of computational chemistry does not
 excuse it from the well-established common sense scientific ethics that
 evolved over time with the experimental sciences.  Raising the ethical
 standards and respect for intellectual property will accelerate research in
 computational chemistry more than anything else we can do.
 -Todd Wipke
  Molecular Engineering Laboratory
  Dept of Chemistry
  University of California
  Santa Cruz, CA 95064
  wipke : at : chemistry.ucsc.edu
 Disclaimer: My employer DOES subscribe to EDUCOM's ethical standards for
             software.