ACS GCI Pharmaceutical Roundtable—Catalyzing green chemistry & engineering in the global pharmaceutical industry.

AI for Green Chemistry

Team Leads


Jared Piper

Team Members

David Constable, Isamir Martinez, Georg Wuitschik, Yi Lin, Eric Zhang, Ed Sherer, Dan Lehnherr, Kian Tan, Adriana Jemison, Gabriele Bano, Nick Babij, Stephanie Roeper, Mark Morris, Rob Giacometti, Lana Borukhova, Rinus Broxterman, Susana Lucas, Rolf Taaning, Søren Bertelsen


Explore computer-assisted approaches and tools to prioritize and guide experiments and deliver green chemistry outcomes.

Team Folder

DMS: Artificial Intelligence/Machine Learning/Data Analytics

Team Status

Updated: September 2021


  • Team has been meeting since Jan. 7th, 2020
  • Meetings moved back to monthly occurrences
  • Two sub-teams were created (Retrosynthesis software and Bayesian Optimization
  • Influenced incorporation of green chemistry into the ASKCOS retrosynthesis software


  • Lost Co-Lead (Alina Borovika, BMS)
  • Still building core competency and need additional SMEs
  • Focus on 2 areas using existing tools that we can implement right away
  • Attendance is down, with limited participation

Activity Snapshot

  • Two Specific projects were initiated focused on tool utilization
  • Reaction optimization using Bayesian statistics for selectivity (chemo-, regio-, stereo-) with a focus on smaller reaction data sets
  • Retrosynthetic software- benchmarking available tools and determine GC opportunities (ASKCOS, Synthia, ICSynth, Scifinder-N, Chemical.AI, Reaxys)
  • Computational approaches (DFT calculations) and multi-variate linear regression techniques could be considered at a future time
  • ML for Biocatalysis discussed as a possible project

Upcoming Projects

  • Determine timing to select a Bayesian optimizer platform for use. Sub-team would like to add a programmer resource to the team (possible contractor through PRT)
  • Retrosynthesis tool team will finalize plan to evaluate existing tools (with a big focus on ASKCOS) and determine best tool for GC route planning. The sub-team would like to organize a grant in this space to successfully deliver a tool and publication in this space for industry adoption (tied into Global Manufacturing)
  • Decide on a possible third area of focus on multivariate linear regression, computational predictions, ML for biocatalysis, etc