Computational Material Science Jobs in Connecticut

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Come join P2 Science, Home - P2 Science Inc. | The New Green Chemistry Company

About P2 Science

P2 Science is a green chemistry company that develops high-performance specialty ingredients from renewable feed stocks using its proprietary PICE® process. P2’s ingredients serve the personal care and fragrance markets, delivering performance and sustainability to global customers.

Principal Scientist, AI/ML Discovery Platforms

The Principal Scientist, AI/ML Discovery Platforms, serves as the technical point person for P2 Science’s AI/ML-enabled catalyst and materials discovery programs. This individual leads the deployment and ongoing operation of P2’s Self-Driving Laboratory (SDL) and its associated central operating system, integrating high-throughput experimentation, AI/ML-driven optimization, and multi-scale catalyst-reactor modeling into a single closed-loop discovery engine. The role partners with internal chemists, engineers, and external program sponsors to advance commercially relevant catalyst and process innovations from concept through pilot validation, and reports directly to the President / Chief Scientific Officer.

Responsibilities / Job Functions:

• Lead the deployment, integration, and ongoing operation of P2’s Self-Driving Laboratory (SDL), including orchestration software, central operating system, robotic dosing and sample handling, automated analytical instruments, and provenance-tracking databases.
• Serve as the primary technical lead for one or more AI/ML-driven catalyst and materials discovery programs, owning workflow architecture, experimental design, model selection, and closed-loop optimization strategy.
• Develop, maintain, and validate computational models — including Bayesian optimization, multi-fidelity surrogate modeling, descriptor-based clustering, and physics-informed multi-scale catalyst-reactor models.
• Design and execute high-throughput proxy screening campaigns (e.g., differential scanning calorimetry, FTIR, GC-MS / GC-FID) and translate proxy signals into validated reaction performance metrics.
• Own the technical reporting cadence with external program sponsors and program directors, including milestone status updates, technical progress reports, go/no-go readiness packages, and program review presentations.
• Partner with the President / CSO on the overall scientific and commercial direction of AI/ML discovery programs, contributing to program strategy, performance target setting, and prioritization across the project portfolio.
• Lead intellectual property activities tied to the discovery programs, including freedom-to-operate analyses, invention disclosures, and patent strategy formulation.
• Mentor and direct the work of junior computational scientists, postdoctoral researchers, and laboratory technicians supporting the SDL and modeling workflows.
• Collaborate with P2 chemists and process engineers to translate computationally identified catalyst leads into kg-scale technical catalyst syntheses and continuous-flow reactor validation.
• Maintain rigorous data and model versioning practices, ensuring reproducibility, auditability, and regulatory-readiness across all computational and experimental outputs.
• Establish and maintain QA/QC procedures for the SDL, including automated exception handling, replicate-variance monitoring, and provenance tracking across instrument, sample, and model events.
• Identify, evaluate, and integrate new instruments, software tools, and computational methods to expand the capability and throughput of the SDL.
• Build and maintain external research collaborations with academic, national-laboratory, and industrial partners contributing to AI/ML and SDL workflows at P2.
• Contribute to scientific publications, conference presentations, and technical white papers that establish P2’s leadership in AI-enabled materials and catalyst discovery.
• Identify and pursue new external funding opportunities (federal, state, and private) for AI/ML-driven materials and catalyst discovery programs aligned with P2’s commercial strategy.

Education and Experience:

• Ph.D. in Chemistry, Chemical Engineering, Computational Materials Science, or a closely related discipline
• 2–3 years of relevant post-doctoral, industry, or national-laboratory experience applying AI/ML, Bayesian optimization, or computational modeling to catalyst, reaction, or materials discovery problems
• Training or research experience in organic chemistry — particularly catalysis, reaction mechanism, or transformations of unsaturated hydrocarbons or biorenewable feedstocks (Highly preferred).
• Hands-on experience deploying or operating a Self-Driving Laboratory or comparable closed-loop experimental platform.
• Experience interfacing with external program sponsors, government program managers, or industrial partners on technical reporting and milestone reviews.
• Track record of peer-reviewed publications and/or patents in computational chemistry, materials informatics, or catalyst discovery.

Required Knowledge and Skills:

• Strong proficiency in Python (or equivalent) for scientific computing, machine learning, and laboratory automation; familiarity with PyTorch, scikit-learn, or comparable ML frameworks.
• Hands-on experience with Bayesian optimization, surrogate modeling, descriptor engineering, and active-learning approaches applied to chemistry or materials problems.
• Working knowledge of laboratory automation, SDL orchestration platforms (e.g., ChemOS, SiLA 2), graph databases (e.g., Neo4j), and integration of automated analytical instruments.
• Demonstrated ability to translate experimental data — kinetics, spectroscopy, thermal analysis — into mechanistic insight and quantitative kinetic / thermodynamic models.

Traits for Success:

• Strong written and verbal communication skills, including experience preparing technical progress reports, milestone packages, and external presentations to senior stakeholders and program directors.
• Self-motivated with the ability to work with minimal supervision in a rapidly evolving research environment.
• Excellent collaboration skills across multidisciplinary teams of chemists, engineers, and data scientists.
• Strong technical aptitude and intellectual curiosity, with a record of moving from open-ended scientific questions to validated, decision-ready answers.
• Ability to manage multiple concurrent projects, deadlines, and external reporting obligations in parallel.
• Trustworthy, high-integrity individual who can work well in a team environment and represent P2 to external partners and program sponsors

Safety Responsibilities:

• Wears/uses required PPE at all times when in laboratory or pilot-plant environments, and ensures all SDL operators, visitors, and trainees wear/use required PPE.
• Follows all safety policies, instructions, and rules in laboratory, pilot-plant, and instrument-room environments; ensures team members and trainees follow the same.
• Follows all regulations for handling hazardous waste, organic feedstocks, and laboratory chemicals.

Physical Demands

• Position is primarily a laboratory- and office-based role with occasional time in pilot-plant environments. Must be able to stand and walk for extended periods and occasionally lift up to 25 lbs of laboratory equipment, instruments, and supplies.
• Must be medically capable of wearing all required laboratory PPE, including respirators when handling specific chemicals, which requires a clean-shaven face for suitable fit under OSHA regulations.

Why Join P2 Science

• Work with proprietary, differentiated green chemistry
• High level of ownership and autonomy
• Direct impact on product development and commercial success
• Collaborative, fast-moving, and mission-driven team environment
• Opportunity to shape a technology pipeline from the ground up

Connecticut Innovations and its portfolio companies are equal opportunity employers. All employment decisions are based on qualifications, merit, and business needs, without regard to race, color, religion, gender, gender identity or expression, sexual orientation, national origin, disability, or age.