Quantum Cheminformatics Scientist

Job Description

Job Title: Quantum Cheminformatics Scientist. Location: Palo Alto, CA (Remote eligible)‍

This role is focused on combining machine learning and quantum computing to accelerate discoveries in molecular modeling, drug design, catalysis, and materials science. You will work at the intersection of computational chemistry, cheminformatics, and fault-tolerant quantum computing to develop next-generation tools and workflows that push the boundaries of what’s computationally possible.

Responsibilities:

• Develop and optimize quantum-enabled and ML-driven workflows for molecular modeling and property prediction.
• Apply advanced machine learning models to real-world challenges in drug design, catalysis, and materials development.
• Collaborate with internal quantum algorithm and software teams to identify impactful applications of quantum computing.
• Act as a technical leader on cross-functional projects involving AI, chemistry, and quantum tools;
• Present research findings in reports, peer-reviewed publications, and conferences;
• Stay up to date with advancements in computational chemistry, AI, and quantum information science.

Qualifications:

• Ph.D. in cheminformatics, computational chemistry, materials science, chemical engineering, or related field.
• 0–6 years of postdoctoral or industrial experience;
• Strong experience in Python and ML frameworks such as PyTorch, TensorFlow, or scikit-learn.
• Demonstrated ability to build computational pipelines integrating ML and cheminformatics tools.
• Record of peer-reviewed publications in related areas.

Preferred:

• Experience with quantum chemistry tools (e.g., DFT, coupled cluster, wavefunction-based methods).
• Knowledge of molecular dynamics, structure-property modeling, or generative AI for chemical data.
• Familiarity with high-performance computing or GPU-accelerated workflows;
• Prior exposure to quantum computing or hybrid quantum-classical algorithms applied to materials science.

Compensation:

• U.S. Base Pay Range: $140,000–$175,000 (Bay Area rates; other U.S. locations may vary)
• Full-time roles include equity options and a competitive benefits package.
• Opportunity to work remotely or onsite at our Palo Alto headquarters;
• Work on cutting-edge research projects with global impact and national government support.

Application Instructions: Submit your application through the official PsiQuantum careers page. Only emails from official PsiQuantum domains will be used for communication. PsiQuantum is not accepting resumes from agencies at this time.