ACIT: Actions

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What do we want to do in order to meet our goals ?

• Regular interactive workshops gathering developers of conceptual models and interpretative methods of all classes

• Regular conferences involving all chemists interested in using conceptual models and interpretative methods

• Regular Tutorial schools on different classes of conceptual models and interpretative methods

• Create an "advanced institute" where people can come and interact for longer periods.

• Create and maintain An interactive wiki web-site, that will allow people to rapidly enter the field, and update their knowledge. Such a wiki web-site should include:
  • On-line tutorials involving introductory and more advance theoretical material along with on-line computer exercises.
  • Short texts clarifying for each class and sub-class of methods, for all outsiders of these sub-communities :
    • what are the basic underlying concepts,
    • what it can and cannot do,

• Prizes and awards
  • What for ? Is it really relevant for a small community ?…

well if it helps to achieve at least some of the goals we are after than maybe it is worth it.

• • Where is the money coming from? Who needs such an encouragement?

regarding the money - well I guess money does not have to be involved. It can be just an honorary award or just a symbolic amount..

• Favor the developments of fast and easy-to-use programs, interfaced to commonly used packages.

I do not understand what is the motivation of this statement.

• Develop the interactions with “real chemists” who are the people who need these concepts :
  • What can we organize to enhance this interaction?
  • Should we create a data base that can be searched?

I think this was answered by the meetings /websites/etc that was offered before

• Try to explore and introduce new directions, e.g., usage of machine learning in the various conceptual/interpretative methods.

* How do we stay to machine learning?

• • A priori, it gives no insight. But can it not be that it provides a source for which we can develop tools that give insight?

• Tools adapted for large systems.
  • Should we develop tools/concepts for methods that are not quantum, but could be useful to get insight in large and complex systems, such as enzymes, proteins, etc.?

yes but it is in a way already done...

• How should we fund all this ?
  • Getting people to meet at a workshop costs a lot of money. The "advanced institute" would cost even more...
  • Meetings: Should we try to meet over internet, with tools like Skype, Zoom, ..., (cf. https://winterschool.cc/)? At least, this is cheap, and meetings can be recorded, and followed by those who did not participate.

I think it is an option but I do not think it should replace the "real" meetings.