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Standard Industries

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Standard Industries Chemical Innovation Challenge

Advancing AI-Assisted Molecular Synthesis
stage:
Challenge Announcement at ACS Spring Conference
prize:
$1,400,000
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Teams105
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Summary

Overview

The Standard Industries Chemical Innovation Challenge (the “SI Challenge” or “Challenge”) is an ambitious initiative sponsored by Standard Industries Inc. and its affiliates, in particular W. R. Grace & Co., aimed at transforming small-molecule synthesis through the integration of AI/ML-based tools. Its primary goal is to stimulate research in creating retrosynthesis tools imbued with chemical intuition. This involves leveraging reported chemical reactions and reactivity patterns to predict altogether new transformations and chemically-reasonable disconnects that  have yet to be experimentally validated. By encouraging participants to develop models tailored to molecular challenges with widespread relevance, the SI Challenge aims to promote a new generation of researchers integrating AI into their work. This evolution has the potential to reshape experimental synthetic chemistry, affecting areas like drug discovery, material science, environmental sustainability, and other essential scientific domains.


Current Solutions and Their Shortcomings
Since first proposed by E. J. Corey in 1977, multiple retrosynthetic frameworks and approaches have been developed.  In the last two decades, computer-assisted retrosynthetic tools have been developed, both for commercial use and through academic efforts.  While remarkable progress has been achieved, all approaches that we are aware of to date are limited in one or more of the following ways:

  • Trained on inadequate or inaccurate datasets.
  • Poor prioritization and/or tree algorithm, leading to multiple similar syntheses, synthetic “dead ends”, or highly inefficient/impractical routes.
  • Biased toward reactions that are commonly used in the training sets.
  • Requires Ph.D. chemists to build complex reaction “rules” to identify suitable compatibility of functional groups -or- proposes reactions where certain functional groups are known to be incompatible.
  • Forward and retro-synthesis looks one step ahead and one step behind.
  • Rules-based or hand-coded that make it difficult to train with new data.
  • Allow reaction pathways that are difficult to scale (>100Kg) or have sustainability disadvantages.

The focus of the SI Challenge can be stated simply, but has proven remarkably hard to do thus far: create a retrosynthetic tool that can propose novel chemistry and is able to display chemical intuition for the construction of synthetic routes to complex organic molecules.  


Why This Challenge is Needed
The goal of the SI Challenge is to develop, test, and advance an approach for retrosynthesis with durable chemical intuition using artificial intelligence/machine learning.  If successful, this solution would be transformative for organic chemists, resulting in access to novel chemical space, more efficient syntheses, enhanced scalability, and enhanced sustainability through the reduction in the use of expensive or toxic reagents.  More importantly, it could serve to construct a more effective tool for what has been largely an empirical endeavor for over two centuries.  


Guidelines

The Challenge Winner will provide an AI/ML-driven research platform designed to identify multiple options for synthesizing a target molecule. The AI/ML platform will assign probabilities of success or confidence levels to each pathway based on how close it is to literature precedent. The AI/ML platform will propose pathways that include reaction steps that are not explicitly listed in the literature but are derived by “chemical intuition” or analogy to known molecular transformations. Preferably, the AI/ML platform will allow the user to prioritize pathways by excluding some types of reactions and show preference to other types of reactions. The AI/ML platform will provide a JSON output to allow streamlined judging. Preferably, the AI/ML platform will allow the user to exclude some types of expensive reagents and prioritize starting molecules of lower cost. Preferably, the AI/ML platform will allow the user to prioritize pathways based on the types of equipment necessary to perform the reaction steps in the pathway.


Evaluation Criteria - Justifications and Methodology
Judges will evaluate Participants using multiple evaluation methods, including but not limited to: Screening, Benchmarking, Pass/Fail, and Scorecard. ‘Screening’ is criteria of minimum thresholds that must be met to qualify and are judged as ‘pass/fail.’ Benchmarking evaluates Participants against a defined ‘baseline.’ Pass/Fail identifies the minimum Criteria Participants must meet to advance.  Finally, the scorecard Criteria ranks Participants alongside multiple Criteria. Points are accrued and totaled at the end of each phase and at the end of all phases to inform the results.


Eligibility for Challenge Participation
Commercial Teams

  • Must be a company with no more than 30 employees at the time of entering 
    the Challenge.
  • The company should not have raised funds beyond a Series A round 
    as of the time of entering the Challenge. 

Academic Teams

  • Must be affiliated with an accredited academic institution at the time 
    of entering the Challenge.

Individuals and Independent Teams

  • Must be able to demonstrate the ability to execute on their proposed solution. 
    Ability will be determined at the Sponsor’s discretion at the point of submission.
  • Individuals must be 18 years of age to enter the Contest.

General Exclusions

  • Individuals or entities located in a jurisdiction where participation in the Challenge is prohibited or restricted by law or regulation.
  • Individuals or entities with a residence in or who are a national of Cuba, Iran, Syria, 
    North Korea, Sudan or, as applicable, Russia, Crimea and covered regions of Ukraine; 
    or an entity or individual who is subject to export controls, embargos, 
    or sanctions of the United States.
  • Individuals or entities currently engaged with or employed by Sponsor, or that have immediate family members currently engaged with or employed by Sponsor, or those working on a proof-of-concept project, and their immediate family members, spouse, or significant other. Exception to this exclusion may be made at Sponsor’s discretion.
  • Individuals and entities that work directly with Judges in an academic or professional context and  their immediate family members, spouse or significant other.
  • Individuals or entities that have a business relationship or sponsored research affiliation with the pharmaceutical industry or contract manufacturing and development organizations will be determined as eligible or ineligible at Sponsor’s discretion based on the nature of the relationship to such organizations.
  • Individuals or entities that have or are currently serving as consultants for Sponsor are ineligible to participate.  Exceptions to this exclusion may be made by Sponsor where Sponsor believes the consultant does not possess information that would provide an unfair advantage over other Participants.
  • All Submissions related to the contest must be in English. Submissions in any other language will not be considered.

More information may be found in the Complete Guidelines PDF located in the Resources Tab of this page.


Competition Phases

Please see the "Timeline" section for the key dates associated with each phase. Dates are subject to change and will be updated as necessary over the course of the competition.    

Phase 1: White Paper Phase 
Teams will be asked to submit technical proposals, or white papers, detailing the following:

  1. Overall approach to chemical intuition in a retrosynthesis pathway, 
    including limitations of the approach that might impact generalizability.
  2. Proposed initial training dataset. 
  3. Description of feasibility, defining AI/ML approach, chemical and reaction 
    descriptors, and descriptions of limitations of feasibility.

Participants acknowledge, by submitting their White Paper, that any information submitted during the White Paper Phase is not considered confidential information. The White Paper, and all Submissions provided by Participants during the Challenge, will be evaluated by a panel of judges, comprising an interdisciplinary team of subject-matter experts in competition-related fields. 


Phase 2: Semifinalist Phase 
Up to 10 of the most promising proposals from the White Paper phase will advance to develop Proof of Concept models. To participate in this phase, participants will be required to sign a 2-Way NDA to allow for more detailed sharing about their strategy and results. During this phase:

  1. Semifinalists will advance their approach with a set of ten (10) or more molecules provided by Sponsor (“Test Molecules”). Semifinalists will advance their approach to: 
    i) identify key transformations for the total synthesis of the Test Molecules; and 
    ii) propose novel approaches to those transformations or the broader total synthesis.
  2. Semifinalists will construct a rudimentary interface so that real time evaluation of Test Molecules can be evaluated.
  3. A confidence score will be defined by each Semifinalist and included as an output of any reaction step.
  4. Semifinalists can evaluate additional molecules of their choice to better demonstrate their solution’s effectiveness, though this is not mandatory.
  5. To reduce the influence of training data, the Challenge Sponsor may provide each Semifinalist with a training set.  Each Semifinalist may augment this data with additional datasets.  

At the end of the Semifinalist Phase, each Semifinalist will present its progress to the Judges Panel. Sponsor will provide several additional Test Molecules to Semifinalists at this time to demonstrate their solution in real-time. 
The Judges Panel will then select up to three (3) Semifinalists (“Finalists”)  judged as having the solutions that best meet the Challenge criteria to continue to the Finalist Phase. 


Phase 3: Finalist Phase 
The top 3 teams will sign a Business Agreement detailing terms of the relationship between participant and Standard Industries, such as exclusivity and other business terms. In this final phase:

  1. Sponsor will provide each Finalist with five or more Challenge Molecules. Finalists will have an opportunity to further refine their approach and solution with these five Challenge Molecules.
  2. Finalists will present their solution’s output for each of the five Challenge Molecules, defining the key transformations and the proposed synthetic routes.
  3. Using appropriate intermediates/starting materials, Sponsor or a third party designated by Sponsor may attempt the key predicted transformation(s). 
  4. Based on the Challenge evaluation criteria, including real world results of the predictive model, the Judging Panel will select a Challenge Winner from among the Finalists to receive the Grand Award.
  5. The Challenge Winner will adhere to the milestones set by the Challenge Sponsor and will provide updates on their progress..

To participate in the Finalist Phase, Finalists must acknowledge and accept additional terms detailing the desired relationship between a Finalist selected as the Challenge Winner (the Participant with the solution judged to best meet the overall Challenge evaluation criteria) and Sponsor (These terms are set out in the Challenge T&Cs and are binding on all Finalists accepting the Finalist award and become effective on the Challenge Winner when the Winner accepts the Grand Award set out below).


Judging Criteria

Phase 1: White Paper Phase 
White Papers will be screened for eligibility and completeness on a rolling basis during the submission period by the Sponsor. In the event that prospective participants are not eligible, they will be notified.  Incompleteness is defined as either a missing field on the White Paper form, or a field with insufficient detail.  Prospective Participants will be notified if one or more fields are missing or if the Sponsor have determined one or more fields have insufficient detail. Prospective Participants will be given an opportunity to resubmit their White Paper. If Prospective Participants do not resubmit or if the Sponsor determines that there is still insufficient detail in one or more fields, the White Paper will not progress to Content Review by the Judges as described below. White Paper proposals will be assessed and quantifiably measured through specific KPIs as detailed in the table below:

Criteria

Description

Weight

Completeness

Does the approach, either using prior work or a novel approach, encompass a complete solution?

10%

Methodology

Is the approach methodologically sound? Ambitious proposals are strongly encouraged; however, the methodology must be plausible and computationally achievable.


30%

Team & Resources

Does the team have the expertise and computational resources to develop a solution within the competition timeframe? Has the team done prior work that de-risks the proposed approach?


20%

Impact

Is it likely that, if successful, the approach will have a meaningful impact on the field?

30%

Innovation

How does the approach differ or expand on what has been tried previously?

10%


Phase 2: Semifinalist Phase 
In this Phase, Participants must produce a set of proposed retrosynthesis pathways for each of the 10 or more Sponsor-provided Test Molecules, ranked by a parameter indicating likelihood of success (the Confidence Estimate).  As described earlier, one or more of these Test Molecules will be presented in real time with Judges present to validate the time-effectiveness and autonomy of the platform solution. At the end of the Semifinalist Phase, Participants will be evaluated by a Judging Panel of 6 or more Judges. At least three Judges will have primary expertise in synthetic organic chemistry, and at least three will have primary expertise in computer-assisted synthesis and/or computer-assisted reaction prediction. The objective of the Judging Panel is to assess the Participants on the following criteria:

Criteria

Screening 

Evaluation Type

Weight

Breadth of solution

For what percentage of the Test Molecules did the solution provide pathways that were deemed achievable?


Quantitative


25%

Chemical Intuition

Were the transformations in the solution novel and meaningfully different from reactions existing in the literature? 

Semi- quantitative assessment by the Judges


25%

Confidence estimation

Did the solution provide a confidence score for each reaction step?  Was this confidence score meaningful?

Semi- quantitative assessment by the Judges


15%

Parameter selection

Does the solution provide a mechanism to prioritize or deprioritize pathways based on parameters such as starting material, excluded reagents/solvents, or other parameters preferred by the user?  If not, is there a proposal for how to incorporate this mechanism?



Quantitative



15%

Real-time evaluation

For the real-time demonstration, did the solution provide a plausible set of prioritized reaction pathways within a reasonable time period?


Quantitative


20%


Phase 3: Finalist Phase 
In this Phase, Participants must produce a set of proposed retrosynthesis pathways for each of the 5 or more Sponsor-provided Challenge Molecules, ranked by a parameter indicating likelihood of success (the Confidence Estimate). Each Participant will identify reaction steps that are produced by the chemical intuition capability of the solution (i.e., show that each such reaction step is not found in the public literature, but is plausible based on the public literature). Sponsor will choose one or more of these reaction steps to validate in the lab. At the end of the Finalist Phase, Participants will be evaluated by a Judging Panel of 6 or more Judges.  At least three Judges will have primary expertise in synthetic organic chemistry, and at least three Judges will have primary expertise in computer-assisted synthesis and/or computer-assisted reaction prediction. The objective of the Judging Panel  is to assess the Participants on the following criteria:
 

Criteria

Screening 

Evaluation Type

Weight

Breadth of solution

For what percentage of the 5+ challenge molecules did the solution provide pathways that were deemed achievable?


Quantitative


25%

Novelty

Were the transformations in the solution novel and meaningfully different from the reactions demonstrated in the literature? 

Semi- quantitative assessment by the Judges


25%

Confidence estimation

Did the solution provide a confidence score for each reaction step?  Was this confidence score meaningful?

Semi- quantitative assessment by the Judges


10%

Prioritization Mechanism

Does the solution provide a mechanism to prioritize or deprioritize pathways based on parameters such as starting material, excluded reagents/solvents or other parameters preferred by the user?  If not, is there a proposal for how to incorporate this mechanism?


Quantitative


20%

Real-world validation

Could key transformations be performed in the lab with reasonable yield?


Quantitative


20%


Award Purse

The total award purse for this challenge amounts to One Million Four Hundred Thousand U.S. Dollars ($1,400,000). Sponsor expects that these awards will not only motivate Participants to produce groundbreaking work, but also provide financial support to the awarded Participants in advancing their research and contributing to developments in chemical synthesis and AI/ML:

  • Grand Award: The Challenge Winner (Finalist with the AI/ML model that best fulfills the Challenge goal and evaluation Criteria) will be awarded One Million U.S. Dollars ($1,000,000), subject to the terms set out in these Guidelines. This substantial award highlights Sponsor’s dedication to encouraging innovations in the field of organic synthesis and AI/ML, and it underscores the transformative potential of the winning solution.
  • Finalist Award: Up to three (3) Semifinalists  will be awarded One Hundred Thousand U.S. Dollars ($100,000) each,subject to the terms set out in these Guidelines. 
  • White Paper Award: Up to ten (10) Participants with White Papers judged to best meet the Judging criteria for advancing to the Semifinalist Phase (Semifinalists) will be awarded Ten Thousand U.S. Dollars ($10,000) each, subject to the terms set out in these Guidelines. 

To collect a White Paper Award or a Finalist Award, awarded Participants must continue to the next phase of the contest.

Timeline
Updates3

Challenge Updates

White Paper Submission Deadline Extended to May 10th

April 10, 2024, 6:56 a.m. PDT by Jeff Dennis

Hi Everyone,

 

We have some important news regarding the Standard Industries Chemical Innovation Challenge. To support your efforts and provide additional time for team development and submission refinement, we've decided to extend the submission deadline to Friday, May 10th.

We understand the importance of a well-prepared submission and want to ensure that every team has the best opportunity to compete and showcase their innovative solutions.

If you have any questions about the new deadline or need further information on how to strengthen your team and submission, please do not hesitate to reach out via this platform.

We hope you take advantage of this extra time to perfect your contribution to this groundbreaking challenge. We look forward to seeing your innovative solutions and wish you the best in the competition. Remember, the new deadline for submissions is now Friday, May 10th!

 

Thanks, 

Jeff Dennis & the Challenge Team


Only 5 days left!

April 7, 2024, 9 a.m. PDT by Shane Jenkins

Just a quick head's up that the Standard Industries Chemical Innovation Challenge has their white paper submission deadline approaching on April 12th at 12:00 noon US Eastern Time (New York).

Remember to try to submit early so you can catch any final errors or sort out a technical glitch!

We can't wait to see your results!


10 Days Until White Paper Submission Deadline!

April 2, 2024, 9 a.m. PDT by Shane Jenkins

Hello there, competitors!

The Submission Deadline for the White Paper Phase is approaching quickly. Please remember that your submissions for this first round of competition need to be completed, entered into the HeroX submission form, and then finalized and submitted in order to be considered for evaluation by the challenge judges.

This white paper submission deadline is on April 12th at 12:00 noon US Eastern Time (New York). We highly suggest that you begin the submission process a few hours or even a whole day before the submission deadline in order to solve any technical issues that arise for you.

Please feel free to reach out in the challenge forum with any questions you have!

Best of luck to everyone!


Forum3
Teams105
Resources
FAQ