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Quantum Solutions Cheminformatics Scientist

2 months ago

Palo Alto, California, United States PSI Quantum Full time
Unlock the Power of Quantum Computing in Cheminformatics

We are seeking a highly skilled Quantum Solutions Cheminformatics Scientist to join our team at PSI Quantum. As a key member of our Quantum Solutions team, you will play a critical role in bridging the gap between fault-tolerant quantum computing and established cheminformatics and computational physics and chemistry tools.

Key Responsibilities:
  • Conduct innovative research and problem-solving in quantum-informed multiscale modeling, cheminformatics, materials informatics, and computational physics and chemistry.
  • Collaborate with quantum algorithm experts to deploy quantum computing with greatest impact in cheminformatics, specifically drug design and computational chemistry and materials problems.
  • Develop computational workflows that combine best-in-class conventional approaches with the breakthrough computational abilities of FTQC.
  • Serve as a technical lead in customer projects, integrating quantum computing-produced computational outputs into conventional customer workflows.
  • Act as an interface between partner teams and PSI Quantum quantum information experts for innovative algorithm selection, development, prioritization, and deployment.
Requirements:
  • Ph.D. in computational (theoretical) chemistry, physics, materials science, or a closely related field with a strong focus on applied machine learning-based research.
  • Strong foundational knowledge in density functional theory (DFT) and/or advanced quantum mechanical wavefunction-based methods, including coupled clusters and configuration interaction methods.
  • Deep knowledge of machine learning and molecular quantum chemistry.
  • Published track record including first-author papers in the field of cheminformatics combined with molecular modeling and applied machine learning.
  • Comfortable and experienced with coding in Python.
Preferred Qualifications:
  • Methodology development experience in quantum chemistry.
  • Experience working with multiple python-based quantum chemistry and molecular modeling packages.
  • Deep expertise in working with machine learning potentials applied to molecular dynamics.
  • Familiarity with quantum mechanics/molecular mechanics (QM/MM) methodologies.
  • Work experience with QSAR-type modeling.

At PSI Quantum, we are committed to creating a diverse and inclusive work environment. We welcome applications from qualified candidates who share our passion for quantum computing and cheminformatics.

Please note that PSI Quantum provides equal employment opportunity for all applicants and employees. We do not unlawfully discriminate on the basis of race, color, religion, sex, gender identity, gender expression, national origin, ancestry, citizenship, age, physical or mental disability, military or veteran status, marital status, domestic partner status, sexual orientation, genetic information, or any other basis protected by applicable laws.