Senior Data Scientist

Key Responsibilities

Qnity is accepting applications for a Data Scientist to support machine learning, scientific modeling, lab automation, and R&D data systems. This role blends ML development with hands‑on interaction with laboratory workflows, simulation‑driven research, and scientific data infrastructure.

A strong candidate will be responsible for:

• Develop, train, and deploy machine learning and deep learning models for scientific and engineering applications

• Perform data preparation, statistical analysis, regression modeling, and visualization

• Apply cheminformatics tools (e.g., RDKit) for molecular features, fingerprints, reaction analysis, and structure–property relationships

• Leverage a simulation background to support R&D data analysis, including:

• Experience with density functional theory (DFT) and molecular dynamics (MD) methods

• Familiarity with industry‑standard simulation tools such as VASP, Quantum ESPRESSO, LAMMPS, and/or CP2K

• Understanding of atomistic or molecular simulation data and how it integrates with experimental and ML workflows

• Support lab automation and data infrastructure workflows (approximately 10–20% of role), including:

• Instrument scripting and automated data ingestion

• Integration with robotics or automated lab systems

• Configuration, maintenance, or integration of LIMS with R&D workflows and databases

• Collaborate with lab scientists, simulation researchers, and data engineering teams to automate routine data flows and improve data quality

• Build and maintain data pipelines from instruments, sensors, simulations, and lab systems

• Document workflows, write clear technical reports, and present results to internal stakeholders

• Manage tasks effectively and ensure high‑quality, reproducible work

Qualifications

• PhD or MS + 2+ years of experience in science or engineering fields (e.g., materials science, chemistry, physics, chemical engineering, or related disciplines)

• Hands‑on experience or strong background in DFT and/or MD simulations

• Nice to have experience using VASP, Quantum ESPRESSO, LAMMPS, CP2K, or similar atomistic simulation tools

• Strong Python programming skills

• Expertise in machine learning and deep learning (e.g., regression, clustering, classification, neural networks, LLMs, computer vision)

• Experience applying data science in scientific, laboratory, or simulation‑driven environments

• Experience with lab automation, instrument scripting, or robotics preferred

• Experience with multi-scale simulation (MD and CFD) is preferred

• Hands‑on experience with RDKit or other chemical‑information / cheminformatics tools preferred

• Experience in the semiconductor industry is a strong plus

• Azure cloud experience a plus

• Fluent in English (written and verbal)

• Strong communication, collaboration, and documentation skills