2164 - 简化计算化学：拜耳利用 IBM 云代码引擎实现无服务器创新.pdf

1、Orlando,FLOctober 69IBM TechXchange 2025Dr.Georg MogkBayer AG|Principal Expert Applied Mathematics Simplifying Computational Chemistry:Bayers Serverless Innovation with IBM Cloud Code EngineJeremias WernerIBM|Architect(STSM)Session:2164Agenda010203040506Bayer AG and Project CHAIIBM Code Engine Live

2、DemoResults&More Use CasesHow to get startedQ/AIBM TechXchange|2025 IBM CorporationRetrosynthesis3How to synthesize this molecule?Simplify the target molecule step by stepCheck for each bond if there a reaction is known that could build it Which reactants would we need for these reactions?Proceed in

3、 the same way with the identified reactants until you end up with buyable moleculesModerate molecule:28 heavy atoms and 30 bonds between themCut here?.or here?.or here?.or here?Rough Estimation:In a three-step synthesis we would build 3 bonds.In average possible 10 reaction per bondWe would have to

4、check 10302928=243 600 possible synthesis pathway 4Challenges in Synthesis PlanningKnown reactions double every 15 yearsReaction types only known by a few expertsSearch space is overwhelmingly large44 4Chemistriy with Artificial Intelegence 5The Tool CHAI brings all available chemistry knowledge tog

5、ether and increases the speed of researchArtificial neural networks learn synthesis rules and predict working reactions12 million Bayer data setsBayer available compounds19 million published reactionsAdvanced route search algorithmFaster access to test compounds/development candidatesLow effort for

6、standard synthesis planningSynthetic feasibility prioritization in virtual screening libraryIdea generation for complex synthesis planning in research and process chemistryOutput:Synthesis RouteComputer-aided synthesis planning(CASP)6CHAI,can find multiple synthesis routes for a given compound How t