SAMPL special issues and sections

For past SAMPL special issues, please refer to our history.

SAMPL8 and SAMPL9 Challenges

We are now working with Physical Chemistry Chemical Physics on special Collections for articles relating to the SAMPL9 challenges; please see submission details on their website. In this format, papers submitted by the deadline will appear in the Collection when it first appears, and papers submitted later will appear in the Collection as they are published.

General plans for future special issues

We hope to continue our emerging partnership with PCCP and continue to have SAMPL Collections there on each new phase of the SAMPL challenges.

Review criteria for SAMPL papers

In general, review criteria for SAMPL special issues are modestly different than for typical journal publications. Specifically, since these are blind prediction challenges, the community feeling has been that participants should be entitled to report what they did even if the reviewers might feel that it was ill advised, not particularly novel/exciting, or had modest had technical problems. However, papers must still:

  • fairly report their results, without overselling or giving an unwarranted sales pitch
  • clearly identify and discuss any technical flaws reviews or others might have highlighted
  • provide adequate details (and supporting materials) so that others can reproduce the work

and otherwise ensure that they meet the standards of the journal.

Additionally, as a particular focus of SAMPL is on lessons learned, authors are urged to pay devote careful attention to highlighting what was learned from participation and how it might be of benefit to the field or to others employing similar methodologies.

Submitters/participants often review papers

Normally, we expect challenge participants to be willing to review one another’s papers with the criteria above in mind. We do not see this as a conflict of interest (or rather, the editor will serve to try and defray/moderate any potential conflicts) since these are blind challenges, and subject to the review criteria above. In other words, participants are typically entitled to report what they did, even if the reviewer(s) are not completely enthusiastic about the approach. Additionally, we see participants as uniquely qualified to review one another’s papers, as they are familiar with the specific dataset(s) and may be aware of nuances and complexities that other participants should be made aware of.

Given this, we highly encourage participants to accept requests to review papers by other participants, to the extent reasonably possible.

Acknowledging and citing SAMPL

If you’ve benefitted from our work on the SAMPL series of challenges, please be sure to acknowledge our SAMPL NIH grant in any publications/presentations. This funded host-guest experiments, as well as our work organizing and administrating these challenges. You may acknowledge SAMPL by saying something like, “We appreciate the National Institutes of Health for its support of the SAMPL project via R01GM124270 to David L. Mobley (UC Irvine).”

We also ask you to cite the SAMPL dataset(s) you used. These are versioned on Zenodo, and a link will be available from the SAMPL repository for the challenge in which you participated.

Of course, we also appreciate it if you cite any overview/experimental papers relevant to the particular SAMPL challenge you participated in.

Past support

We are grateful to Terry Stouch for his many years of support for the SAMPL challenges, and to J. Comp. Aided Mol. Design (JCAMD) for the many special issues it previously hosted.