{"id":4008,"date":"2019-09-04T13:50:18","date_gmt":"2019-09-04T12:50:18","guid":{"rendered":"http:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/?page_id=4008"},"modified":"2020-03-13T08:39:17","modified_gmt":"2020-03-13T08:39:17","slug":"ai-rxn-outcome-synth","status":"publish","type":"page","link":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/ai-rxn-outcome-synth\/","title":{"rendered":"AI for Reaction Outcome and Synthetic Route Prediction"},"content":{"rendered":"

\"\"<\/a><\/b><\/p>\n

\"\"<\/a><\/b><\/p>\n

\"\"<\/a><\/p>\n

AI for Reaction Outcome and Synthetic Route Prediction<\/strong><\/p>\n

When<\/strong>: 9th<\/sup>-11th\u00a0<\/sup>March \u00a02020<\/p>\n

Where<\/strong>: DeVere Totworth Court Hotel, Gloucestershire<\/p>\n

Overview:<\/strong><\/p>\n

This joint meeting between the Dial-a-Molecule, Directed Assembly and AI3SD (Artificial Intelligence and Augmented Intelligence for Automated Investigations for Scientific Discovery) Networks was held just as the COVID-19 outbreak began to be significant in the U.K.. A number of participants and speakers had to withdraw on company \/ university instructions, but we still had an enthusiastic audience of over 100. Most of the speakers who were not able to attend were still able to present their talks remotely. A full report on the meeting is being prepared by Wendy Warr. Many of the talks are already available here<\/a>.<\/span><\/strong><\/span><\/p>\n

\u00a0<\/p>\n

Scope of meeting.<\/strong><\/p>\n

The meeting examined the state of the art and future opportunities in the use of Artificial Intelligence to predict the outcome of unknown chemical reactions, and consequently design optimum synthetic routes to desired molecules.
A wide variety of AI approaches were illustrated, including expert systems, statistical methods, mechanism based and Machine Learning.
The meeting also considered:
Data sourcing, sharing, and quality including data standards and ontologies.
Automated experimentation to generate reaction knowledge and rapidly synthesis molecules.
Theoretical calculations to enrich or replace experimental data.<\/p>\n

There was the opportunity to try a variety of software \/ database systems from our exhibitors during the meeting.<\/p>\n

Paperless Content including the final programme may be found here<\/a>.<\/span><\/strong><\/span><\/p>\n

Plenary Lectures:<\/strong><\/span><\/p>\n

Professor Pierre Baldi<\/strong> \u2013 University of California, Irvine<\/p>\n

\u201cAI for Chemistry\u201d<\/em><\/p>\n

Professor Lee Cronin<\/strong> \u2013 University of Glasgow<\/p>\n

\u201cA Non-Deterministic Chemputer for Running Chemical Programs\u201d<\/em><\/p>\n

Dr Connor Coley<\/strong> \u2013 Massachusetts Institute of Technology, USA.<\/p>\n

\u201cASKCOS: data-driven chemical synthesis\u201d<\/em><\/p>\n

\u00a0<\/p>\n

Invited Lectures:<\/strong><\/p>\n

Dr Colin Batchelor<\/strong> – Royal Society of Chemistry<\/p>\n

\u201cChemistry ontologies and artificial intelligence\u201d<\/em><\/p>\n

Dr Natalie Fey<\/strong> – University of Bristol<\/p>\n

\u201cIntelligence from Data: Towards Prediction in Organometallic Catalysis\u201d<\/em><\/p>\n

Professor Val Gillet<\/strong> \u2013 University of Sheffield<\/p>\n

\u201cUsing Reaction Data to Enhance De Novo Design\u201d<\/em><\/p>\n

Professor Fernanda Duarte<\/strong>\u00a0\u2013 University of Oxford<\/p>\n

\u201cComputational design via metal-driven self-assembly:\u00a0 From molecular building blocks to emerging functional materials\u201d<\/em><\/p>\n

Professor Jonathon Goodman<\/strong> \u2013 University of Cambridge<\/p>\n

\u201cGathering molecules: representations and machine learning with minimal data\u201d<\/em><\/p>\n

Professor Peter Johnson<\/strong> \u2013 University of Leeds<\/p>\n

\u201cComputer-Assisted Design of Complex Organic Syntheses – 50 years on\u201d<\/em><\/p>\n

Dr Sami Kanza<\/strong>\u00a0\u2013 University of Southampton
\u00a0\u201cThe Semantic Laboratory\u201d<\/p>\n

Dr Mario Latendresse<\/strong> \u2013 SRI Biosciences<\/p>\n

\u201cIntegrating AI with Robust Automated Chemistry: AI Driven Route Design and Automated Reaction & Route Validation\u201d<\/em><\/p>\n

Professor Harris Makatsoris<\/strong> \u2013 Kings College, London.<\/p>\n

\u201c<\/em>Evolutionary computing strategies and feedback<\/em>\u00a0control for directed execution and optimisation of chemical reactions\u201d<\/em><\/p>\n

Professor Mahesan Niranjan<\/strong> \u2013 University of Southampton<\/p>\n

\u201c<\/em>Introduction to ML and Structured matrix methods<\/em>\u00a0for learning outliers\u201d<\/em><\/p>\n

Dr Koen\u00a0Paeshuyse<\/strong> and Dr William Maton<\/strong> \u2013 Janssen, and Dr Allyson McIntyre<\/strong>\u00a0\u00a0\u2013 AstraZeneca
\u201cA\u00a0Structured Recipe Based Approach in Process Research and Development<\/em>\u201d<\/p>\n

Professor Per-Ola Norrby<\/strong> \u2013 AstraZeneca<\/p>\n

\u201cFrom mechanisms to reaction selectivity\u201d<\/em><\/p>\n

Dr. Quentin\u00a0Perron<\/strong> \u2013\u00a0IKTOS
\u00a0\u201cThe<\/em>\u00a0importance of false reactions and rule definition for efficient data-driven\u00a0retrosynthetic analysis<\/em>\u201d<\/p>\n

Dr. Orr\u00a0Ravitz<\/strong>, CAS<\/p>\n

\u201cMaking sense of predicted\u00a0routes: the use of data as evidence for predictions in SciFinder N<\/em>\u201d<\/p>\n

Dr. Lindsey Rickershauser<\/strong>, Merck KGaA<\/p>\n

“Synthia (formerly Chematica) Retrosynthesis Software: Validation at the Bench<\/em>.”<\/p>\n

Dr Dobrila D. Rudnicki<\/strong> \u2013 NCATS, ASPIRE<\/p>\n

\u201cA Specialized Platform for Innovative Research Exploration (ASPIRE): mapping unexplored biologically active chemical space\u201d<\/em><\/p>\n

Dr Roger Sayle<\/strong> \u2013 NextMove Software<\/p>\n

\u201cAutomated mining of a database of 9.2M reactions from the patent literature, and its application to synthesis planning\u201d<\/em><\/p>\n

Dr Marwin Segler<\/strong> \u2013 Benevolant.ai<\/p>\n

\u201cRetrosynthesis via Machine Learning\u201d<\/em><\/p>\n

Dr Jarek Tomczak<\/strong> \u2013 Pistoia Alliance<\/p>\n

\u201cUDM – a community-driven data format for the exchange of comprehensive reaction information\u201d<\/em><\/p>\n

Dr Stanis\u0142aw Jastrz\u0119bski<\/strong> \u2013 Molecule.One<\/p>\n

\u201cApplying AI to retrosynthesis in the wilderness\u201d<\/em><\/p>\n

Dr. Jules Tilley<\/strong> \u2013 Rahko<\/p>\n

\u201cAccurate excited states calculations on near term quantum computers.\u201d<\/em><\/p>\n

Oral contributions:<\/strong><\/p>\n

Dr Benjamin Deadman<\/strong> \u2013 Imperial College \u2013 ROAR<\/p>\n

\u201cData-driven exploration of the catalytic reductive amination reaction\u201d<\/em><\/p>\n

Dr Ella M Gale<\/strong> \u2013 University of Bristol<\/p>\n

\u201cEncoding solvents and product outcomes to improve reaction prediction systems\u201d <\/em><\/p>\n

Dr Christopher A Hone<\/strong>, Research Center Pharmaceutical Engineering (RCPE)<\/p>\n

\u201cMachine-Assisted Flow Chemistry for Organic Synthesis\u201d<\/em><\/p>\n

Dr Kjell Jorner<\/strong>, AstraZeneca, United Kingdom<\/p>\n

\u201cReaction prediction in process chemistry with hybrid mechanistic and machine learning models\u201d<\/em><\/p>\n

Dr Timur Madzhidov<\/strong>, Kazan Federal University<\/p>\n

\u201cPredictive models for assessing reaction conditions\u201d<\/em><\/p>\n

The event will also include ample discussion sessions and opportunities to develop collaborations will be a key aspect .<\/p>\n

Running from 10:30 on Monday 9th March through to 4pm on Wednesday 11th March, this 3-day event is residential and registration includes 2 nights accommodation and all meals at the lovely De Vere Tortworth Court <\/a>Hotel.<\/p>\n

Registration fees:<\/p>\n

Academia and SMEs \u00a3200; Industry Delegates \u00a3300
Registration is now closed, but we are operating a reserve list in case of cancellations. Please get in touch with dialamol@soton.ac.uk.<\/p>\n

Note that a number of ECR bursaries<\/b> are available from Dial-a-Molecule for this event. Please contact us<\/a><\/i><\/em><\/p>\n

Richard Whitby, Gill Smith and Samantha Kanza on behalf of the organising committee.<\/p>\n

Exhibitors and Sponsors:<\/strong><\/p>\n

\"\"<\/a><\/p>\n

\"\"<\/a><\/p>\n

\"\"<\/a>\"\"<\/a><\/p>\n

\"\"<\/a><\/p>\n

Our drinks reception is exclusively sponsored by:\u00a0<\/p>\n

\"\"<\/a><\/p>\n

The Dial-a-Molecule network is EPSRC funded under grant EP\/P007589\/1<\/p>\n

\"\"<\/p>\n\n\n

<\/p>\n","protected":false},"excerpt":{"rendered":"

\"\"<\/a>\"\"<\/a><\/p>

Continue reading<\/a><\/p>\n","protected":false},"author":1404,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"jetpack_post_was_ever_published":false,"footnotes":""},"class_list":["post-4008","page","type-page","status-publish","hentry","nodate","item-wrap"],"jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/P6CjJ1-12E","jetpack-related-posts":[],"_links":{"self":[{"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/pages\/4008","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/users\/1404"}],"replies":[{"embeddable":true,"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/comments?post=4008"}],"version-history":[{"count":21,"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/pages\/4008\/revisions"}],"predecessor-version":[{"id":4139,"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/pages\/4008\/revisions\/4139"}],"wp:attachment":[{"href":"https:\/\/generic.wordpress.soton.ac.uk\/dial-a-molecule\/wp-json\/wp\/v2\/media?parent=4008"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}