Quantum Solutions Cheminformatics Scientist

4 days ago

Palo Alto, California, United States PsiQuantum Full time
Job Summary

We are seeking a highly skilled Quantum Solutions Cheminformatics Scientist to join our team at PsiQuantum. 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.

Responsibilities
  • Conduct innovative research, literature analysis, problem solving, and quantum workflow design in the areas of 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.
  • Serve as a technical lead in customer projects by collaborating with customers' teams to integrate quantum computing-produced computational outputs into conventional customer workflows.
  • Act as an interface between partner teams and PsiQuantum quantum information experts for innovative algorithm selection, development, prioritization, and deployment.
  • Develop computational workflows that combine best-in-class conventional approaches with the breakthrough computational abilities of FTQC to reshape how quantum (materials) chemistry workflows are designed.
  • Serve as a cheminformatics, machine learning, and molecular modeling source of knowledge to PsiQuantum's Quantum Solutions team, keeping aware of recent academic literature, trends, and tools.
  • Build strong cross-team relationships within PsiQuantum to enable innovative use of quantum chemistry algorithms to achieve maximum impact for quantum computing-generated atomistic chemistry data.
  • Help shape external-facing materials that champion the applications of FTQC in relevant industries (for key opinion leaders, media, and partners).
  • Build and maintain external partnerships and collaborations on the topic which can include meetings, group problem solving sessions, or drafting research proposals, among others.
  • Create organized internal reports and well document progress made for directions above.
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.
  • Enthusiasm for working in a collaborative, interdisciplinary, and dynamic team environment.
  • Published track record including (more than one) 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, e.g., PySCF, ASE, GPAW, and pymatgen.
  • Deep expertise in working with machine learning potentials applied to molecular dynamics.
  • Knowledge of active learning applied to chemical and materials simulations.
  • Familiarity with quantum mechanics/molecular mechanics (QM/MM) methodologies.
  • Work experience with QSAR-type modeling.
  • Work experience with computational drug design pipeline including molecular docking, and FEP calculations.

PsiQuantum provides equal employment opportunity for all applicants and employees. We do not unlawfully discriminate on the basis of race, color, religion, sex (including pregnancy, childbirth, or related medical conditions), 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.

PsiQuantum will only reach out to you using an official PsiQuantum email address and will never ask you for bank account information as part of the interview process. Please report any suspicious activity to us.

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