Computational Chemist - AI Formulation & Design-of-Experiments

Job Description

Job Description

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).
• Use DFT/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 NoSQL 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 into scale-ready recipes and process 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.
• Database tools (Azure SQL, MySQL, Neo4j etc)
• Interface tools (Python Tkinter, PyQT, PyGUI, Microsoft Power Apps etc)

Preferred:

• 3+ years building models for formulations (inks, coatings, adhesives, polymers, colloids, or similar) and running DoE hands-on
• DFT/MD (VASP, Gaussian, ORCA, LAMMPS/GROMACS) and cheminformatics (RDKit).
• Silicones/epoxies/urethanes, conductive/EMI coatings, dispersants, surfactants, rheology modifiers, or cellulose/HEC systems.
• 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/ELN integration 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.

Benefits:

• 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 the production and scaled manufacturing of metal-complex conductive inks. We have developed a full suite of proprietary conductive ink solutions, world-class manufacturing partners, and complimentary equipment ecosystems, thus accelerating time to market for new products and additive manufacturing breakthroughs.

Electroninks’ metal complex inks – including silver, gold, platinum, nickel and copper –deliver higher conductivity, flexibility and cost-effectiveness. We are the only domestic U.S. supplier of this full suite line of particle-free inks. The company’s conductive inks have been adopted by customers requiring highly reliable solutions for applications in semiconductor packaging, printed circuit board (PCB) manufacturing, consumer electronics, wearables, medical devices and more. We also partner closely with best-in-class equipment and integration partners to provide customers a total ink and process solution with the ultimate goal to reduce the manufacturing costs and complexity.

Our goal is to successfully implement our conductive inks into our customers products and close the gap of commercialization. We have a world-class talented and professional team, with expertise in electronics, semiconductor, advanced materials, chemistry, and ink production. We are backed by strong strategic partners and some of the most prominent global technology investors. We are headquartered and located in Austin, Texas.