Quantum Computing Cheminformatics Expert

1 week ago

Palo Alto, California, United States PsiQuantum Full time
Unlock the Power of Quantum Computing in Materials Science and Chemistry

PsiQuantum is at the forefront of building the world's first useful quantum computer, and we're seeking a talented Quantum Solutions Cheminformatics Scientist to join our team. As a key member of our Quantum Solutions team, you will play a crucial 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.
  • Contribute non-quantum-computing algorithm expertise to the development of in-house quantum algorithms.
  • Act as a technical lead in customer projects, integrating quantum computing-produced computational outputs into conventional customer workflows.
  • Develop computational workflows that combine best-in-class conventional approaches with the breakthrough computational abilities of FTQC.
  • Serve as a cheminformatics, machine learning, and molecular modeling source of knowledge to PsiQuantum's Quantum Solutions team.
  • Build strong cross-team relationships within PsiQuantum to enable innovative use of quantum chemistry algorithms.
  • Help shape external-facing materials that champion the applications of FTQC in relevant industries.
  • Build and maintain external partnerships and collaborations on the topic.
  • Create organized internal reports and document progress made.
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.
  • Deep knowledge of machine learning and molecular quantum chemistry.
  • Enthusiasm for working in a collaborative, interdisciplinary, and dynamic team environment.
  • Published track record 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.

PsiQuantum 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.

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