Computational Chemist – AI Formulation & Design-of-Experiments

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Austin, TX, US

12 days ago Requisition

Salary: $ Annually

Electroninks (EI) is quickly expanding and is seeking a full-time Computational Chemist to join our team! We’re building next-gen functional materials and need a scientist who can turn data into formulations against the backdrop of real technical specs and stackups of electronic devices. The ideal candidate is detail-oriented, innovative, can bridge data science and programming with chemistry, and thrives in a hands-on, collaborative environment.

Specifically, we are seeking a versatile scientist that has backgrounds touching chemistry/novel materials development with data science/AI background, and ideally robotics and automation with chemicals. This individual will work with a team of highly experienced formulation and application engineers help drive the development of novel materials through computational chemistry, machine learning/AI, and design-of-experiments (DoE). This is a unique opportunity to contribute to an integrated R&D workflow that directly connects modeling with experimental results (with automation) —and ultimately, with shipped product for existing and new applications that demand electronic materials for conductive traces, thermal interface, and many use cases in advanced semiconductor packaging, sensors, and solar markets.

Duties and Responsibilities:

• Design and execute factorial, mixture, and response-surface DoE; apply
  
  Bayesian optimization/active learning to cut iteration cycles.
• Build and maintain predictive/QSPR/QSAR and physics-informed models(e.g., solubility/compatibility, rheology, cure kinetics, dispersion stability).
• UseDFT/MD/thermo models(as appropriate) to screen monomers, polymers, solvents, surfactants, and additives (e.g., COSMO-RS/UNIFAC/Hansen parameters).
• Integrate data pipelines with
  
  ELN/LIMS/HTE/robotics; enforce versioning, metadata, and reproducibility.
• Can create database using relational database tools such as MySQL, or No
  
  SQL database such as graphical database.
• Can design interface so that all scientists can input the data with less errors.
• Partner with formulators, process engineers, and manufacturing to translate models intoscale-ready recipesandprocess windows (AI to EI benchtop).
• Communicate results with crisp visuals; make clear go/no-go calls backed by uncertainty quantification.

Qualifications:

Required:

• MS/PhD in Chemistry, Chemical Engineering, Materials Science , or related field (or equivalent experience).
• Proficiency in Python (pandas, scikit-learn; ideally PyTorch + BoTorch /Ax or GP frameworks like GPyTorch ) and DoE tools (JMP/Design-Expert/R) or similar to execute on the tasks listed above.
• Experience with Bayesian optimization/active learning , mixture designs , and process DoE ; strong data hygiene and statistics.
• Ability to work across lab + computation , write clear protocols, and drive decisions with data.

Preferred:

• 3+ years building models for formulations(inks, coatings, adhesives, polymers, colloids, or similar) and running
  
  DoEhands-on
• DFT/MD(VASP, Gaussian, ORCA, LAMMPS/GROMACS) and cheminformatics(RDKit).
• Silicones/epoxies/urethanes, conductive/EMI coatings, dispersants, surfactants, rheology modifiers, or cellulose/HECsystems.
• Experience with
  
  HTE/automation/robotics, inline analytics, and process scale-up.
• Knowledge of reliability and regulatory constraints (e.g.,low-ionics, RoHS/REACH).
• Familiarity with
  
  LIMS/ELNintegration and dashboarding (Plotly/Streamlit).

Tooling You’ll Use

Python (pandas, scikit-learn, PyTorch, BoTorch/Ax, Optuna), R/JMP/Design-Expert, RDKit, COSMO-RS/UNIFAC/Hansen, VASP/ORCA/Gaussian (as relevant), SQL, LIMS/ELN.

Note:

This job description is intended to provide a general overview of the position. Other duties may be assigned as needed.

• Health, Dental, and Vision Insurance – provided by Employer
• Short-term Disability, Long-term Disability – provided by Employer
• Life Insurance – provided by Employer
• 401(K) Plan with 2% match
• Paid Time Off (PTO)
• Paid Holidays

About Electroninks:

Electroninks Incorporated is the market-leader in…