pt., 27 mar 2020 o 13:09=C2=A0Jan Jensen jhje= nsen^chem.ku.dk <owner-chemistry .. ccl.net> napisa=C5=82(a):
<= /div>

Dear Vim= al

Maybe this site is of interest=C2=A0https://sites.google.com/view/ml= -basics/home

Best regards, Jan

On Fri, Mar 27, 2020 at 11:00 AM= Jan Halborg Jensen <jhjensen{:}chem.ku.dk> wrote:

Begin forwarded message:

From: "Jeya Vimalan jeyavimalan2k(a)gmail.com" <owner-chemistry{:}c= cl.net>

Subject: CCL: Machine Learning in Chemistry

Date: 26 March 2020 at 20.03.54 CET

To: "Jensen, Jan " <compchemhighlight= s{:}gmail.com>

Reply-To: CCL Subscribers <chemistry{:}ccl.net>

Dear all,

I am a beginner for machine learning and trying to understand the appl= ications of machine learning in chemistry, in particular to precursor desig= n, drug design, surface reactions and mechanism prediction.=C2=A0

Can anyone help me point out the tutorials that a beginner can follow = and practice for further research. Help is appreciated.=C2=A0

Thanks.

Vimal.

--0000000000004c99fe05a2a60386-- From owner-chemistry@ccl.net Tue Apr 7 09:19:01 2020 From: "Philipp Marquetand philipp.marquetand|a|univie.ac.at" To: CCL Subject: CCL: Pacifichem 2020 Symposium: Supercharging CompChem with AI Message-Id: <-54020-200407091512-3357-0nWL8ASXsZXBTl2Kr2RxUw()server.ccl.net> X-Original-From: "Philipp Marquetand" Date: Tue, 7 Apr 2020 09:15:07 -0400 Sent to CCL by: "Philipp Marquetand" [philipp.marquetand[#]univie.ac.at] Dear colleagues, although nothing is sure in these complicated days, we hope that Pacifichem will take place as planned this December. Accordingly, we invite you to submit an abstract for our symposium "Supercharging Computational Chemistry with AI" at the Pacifichem 2020 in Honolulu, Hawaii. The topics of the symposium include, but are not limited to (a) quantum machine learning and exploration of chemical space (b) speedup in the computation of properties and observables with machine learning and (c) the development of new electronic structure prediction approaches with machine learning. The symposium is scheduled for Tuesday, December 15, 2020 in the afternoon and Wednesday, December 16, 2020 full day and evening. Abstract submission is available and the deadline for abstracts is April 15, 2020. Conference website: https://pacifichem.org Description of symposium (at the very bottom): https://pacifichem.org/technical-program/2020-approved-symposia/ Preliminary schedule of symposia (look for #48): https://pacifichem.org/wp-content/uploads/2020/01/Session-Schedule-Grid-2020.pdf Abstract submission: https://pacifichem.org/technical-program/abstract-submission/ Speakers: Cecilia Clementi, Rice University, USA Clemence Corminboeuf, EPFLausanne, Switzerland Marivi Fernandez-Serra, Stony Brook University, USA Hua Guo, University of New Mexico, USA Olexandr Isayev, Carnegie Mellon University, USA Yousung Jung, KAIST, Korea Woo Youn Kim, KAIST, Korea Heather Kulik, MIT, USA Jing Ma, Nanjing University, China Philipp Marquetand, University of Vienna, Austria Frank Noe, FU Berlin, Germany Junji Seino, Waseda University, Japan Isaac Tamblyn, NRC, Canada Milica Todorovi, Aalto University, Finland Jinlan Wang, Southeast University, China Donghui Zhang, Dalian Institute of Chemical Physics, China With best regards, Olexandr Isayev Woo Youn Kim Philipp Marquetand Isaac Tamblyn David Winkler From owner-chemistry@ccl.net Tue Apr 7 11:27:01 2020 From: "Antoine =?utf-8?Q?Fortun=C3=A9?= antoine.fortune(-)univ-grenoble-alpes.fr" To: CCL Subject: CCL: Machine Learning in Chemistry Message-Id: <-54021-200407042613-9519-UgfB1kbX7LokED/F14M0vQ]=[server.ccl.net> X-Original-From: Antoine =?utf-8?Q?Fortun=C3=A9?= Content-Type: multipart/alternative; boundary="=_b55e9557-7c1c-4ec1-8aea-32eaef93c4ba" Date: Tue, 7 Apr 2020 10:26:00 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: Antoine =?utf-8?Q?Fortun=C3=A9?= [antoine.fortune{:}univ-grenoble-alpes.fr] --=_b55e9557-7c1c-4ec1-8aea-32eaef93c4ba Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi,=20 Here is a nice use of ai in chemistry : [ https://beta.spaya.ai/ | https://= beta.spaya.ai ] /=20 Best,=20 antoine=20 De: "=C5=81ukasz Mentel lmmentel.:.gmail.com" =20 =C3=80: "Fortune, Antoine " =20 Envoy=C3=A9: Lundi 6 Avril 2020 23:32:55=20 Objet: CCL: Machine Learning in Chemistry=20 Hey Vimal,=20 I've collected a list of resources and links to python packages used in che= mistry and there are a few entries there related to machine learning. You c= an find it on github: [ https://github.com/lmmentel/awesome-python-chemistr= y | https://github.com/lmmentel/awesome-python-chemistry ] . Please conside= r contributing anything that I might've missed.=20 Best,=20 Lukasz=20 pt., 27 mar 2020 o 13:09 Jan Jensen jhjensen^ [ http://chem.ku.dk/ | chem.k= u.dk ] < [ mailto:owner-chemistry!=3D!ccl.net | owner-chemistry!=3D!ccl.net= ] > napisa=C5=82(a):=20 Dear Vimal=20 Maybe this site is of interest [ https://sites.google.com/view/ml-basics/ho= me | https://sites.google.com/view/ml-basics/home ]=20 Best regards, Jan=20 On Fri, Mar 27, 2020 at 11:00 AM Jan Halborg Jensen < [ mailto:jhjensen%7B:= %7Dchem.ku.dk | jhjensen{:}chem.ku.dk ] > wrote:=20 BQ_BEGIN BQ_BEGIN Begin forwarded message:=20 > From: "Jeya Vimalan jeyavimalan2k(a) [ http://gmail.com/ | gmail.com ] " < = [ mailto:owner-chemistry%7B:%7Dccl.net | owner-chemistry{:}ccl.net ] >=20 Subject: CCL: Machine Learning in Chemistry=20 Date: 26 March 2020 at 20.03.54 CET=20 To: "Jensen, Jan " < [ mailto:compchemhighlights%7B:%7Dgmail.com | compchem= highlights{:}gmail.com ] >=20 Reply-To: CCL Subscribers < [ mailto:chemistry%7B:%7Dccl.net | chemistry{:}= ccl.net ] >=20 Dear all,=20 I am a beginner for machine learning and trying to understand the applicati= ons of machine learning in chemistry, in particular to precursor design, dr= ug design, surface reactions and mechanism prediction.=20 Can anyone help me point out the tutorials that a beginner can follow and p= ractice for further research. Help is appreciated.=20 Thanks.=20 Vimal.=20 BQ_END BQ_END --=_b55e9557-7c1c-4ec1-8aea-32eaef93c4ba Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Hi,

Here is a nice use of ai in chemistry : https= ://beta.spaya.ai/

Best,

antoine

De: "=C5=81ukasz Ment= el lmmentel.:.gmail.com" <owner-chemistry^ccl.net>
=C3=80: = "Fortune, Antoine " <antoine.fortune^ujf-grenoble.fr>
E= nvoy=C3=A9: Lundi 6 Avril 2020 23:32:55
Objet: CCL: Machine L= earning in Chemistry

Hey Vimal,

I've collected a list= of resources and links to python packages used in chemistry and there are = a few entries there related to machine learning. You can find it on github:= https://github.com/lmmentel/a= wesome-python-chemistry. Please consider contributing anything that I m= ight've missed.

Best,

Lukasz

pt., 27 mar 2= 020 o 13:09 Jan Jensen jhjensen^chem.ku.dk <owner-chemistry!=3D!ccl.net> napisa=C5=82(a):

Dear Vimal

Maybe this site is of interest = https://sites.google.com/view/ml-basic= s/home

Best regards, Jan

On Fri, Mar 27, 2020 at 11:00 AM Jan Halborg Jensen <jhjensen{:}chem.ku.dk> wrote:

Begin forwarded message:

From: "Jeya Vimalan jeyavimalan2k(a)gmai= l.com" <owner-chemistry{:}ccl.net&g= t;

Subject: CCL: Machine Learning in Chemistry

Date: 26 March 2020 at 20.03.54 CET

To: "Jensen, Jan " <compchemhighlights{:}gmail.com>

Reply-To: CCL Subscribers <= chemistry{:}ccl.net>

Dear all,

I am a beginner for machine learning and trying to understand the appl= ications of machine learning in chemistry, in particular to precursor desig= n, drug design, surface reactions and mechanism prediction.

Can anyone help me point out the tutorials that a beginner can follow = and practice for further research. Help is appreciated.

Thanks.

Vimal.