From owner-chemistry@ccl.net Fri Jan 6 12:03:01 2017 From: "Joe Leonard jleonard42%%gmail.com" To: CCL Subject: CCL: DFT discovers it's recapitulating QSAR Message-Id: <-52592-170106115956-9896-0sEyjj/EU0Is84zfAmI13w:+:server.ccl.net> X-Original-From: Joe Leonard Content-Type: multipart/alternative; boundary="Apple-Mail=_E34B4DEC-A566-4F78-A512-5B7F8D54348F" Date: Fri, 6 Jan 2017 11:59:48 -0500 Mime-Version: 1.0 (Mac OS X Mail 10.2 \(3259\)) Sent to CCL by: Joe Leonard [jleonard42[-]gmail.com] --Apple-Mail=_E34B4DEC-A566-4F78-A512-5B7F8D54348F Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Odd blog to find this article, but it echoes concerns raised as ACS SD = when talks described functionals built on statistical models but did NOT = mention test/training/validation sets or other safety measures that the = QSAR literature has been dealing with for decades=E2=80=A6 FYI = http://arstechnica.com/science/2017/01/in-chemistry-computational-models-m= ay-be-getting-worse/ = =E2=80=94 Ultimately, you have to like what you=E2=80=99re doing enough to get up = and do it again tomorrow... --Apple-Mail=_E34B4DEC-A566-4F78-A512-5B7F8D54348F Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8 Odd blog to find this article, but it echoes concerns raised = as ACS SD when talks described functionals built on statistical models = but did NOT mention test/training/validation sets or other safety = measures that the QSAR literature has been dealing with for = decades=E2=80=A6

FYI

http://arstechnica.com/science/2017/01/in-chemistry-computation= al-models-may-be-getting-worse/

=E2=80=94
Ultimately, you have = to like what you=E2=80=99re doing enough to get up and do it = again tomorrow...

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