Quantum Cheminformatics Scientist

We believe quantum computing will change everything. It will have the power to transform the foundations of giant industries that rely on intensive computation. PsiQuantum is on a mission to build the world's first useful quantum computer, capable of delivering these transformative results.We know that means it will need 1 million qubits, error correction, a scalable architecture and a data center footprint.

By harnessing the laws of quantum physics, quantum computers can provide exponential performance increases over today's most powerful supercomputers, offering the potential for extraordinary advances across a broad range of industries including climate, energy, healthcare, pharmaceuticals, finance, agriculture, transportation, materials design, and many more.

PsiQuantum is uniquely positioned to deliver on the promise of quantum computing years earlier than our competitors. Our architecture is based on photonics which gives us the ability to produce our components using existing high-volume semiconductor manufacturing processes, the same processes that are today producing billions of chips for telecom and consumer electronics applications. Since photons don't feel heat, we can take advantage of existing cryogenic cooling systems, the kind that have been operating at facilities like the Stanford Linear Accelerator (SLAC). And because photons are in fact light, they can move between subsystems at tremendous speed using standard fiber connectivity.

Our team is building a utility scale quantum computer and the software tools needed to build fault tolerant quantum applications. We're a highly motivated and collaborative group focused on a singular goal - building the world's first useful quantum computer on the fastest path possible.

There's much more work to be done and we are looking for exceptional talent to join us on this extraordinary journey!

Job Summary:

Are you passionate about revolutionizing chemistry and materials science through quantum computing and advanced machine learning? As a Quantum Cheminformatics Scientist, you will work at the intersection of quantum computing, cheminformatics, and applied machine learning to tackle complex challenges in drug design, catalysis, and energy materials. By combining quantum algorithms with advanced machine learning techniques, you will contribute to the development of innovative methodologies for understanding and predicting molecular and material properties. This role provides an exciting opportunity to shape the future of quantum-driven cheminformatics while working in a highly interdisciplinary and innovative environment.

At PsiQuantum's Quantum Solutions team, you will focus on bridging fault-tolerant quantum computing (FTQC) with cheminformatics and machine learning tools. You will explore quantum-enabled workflows to accelerate the discovery of molecules and materials and can directly impact real-world applications.

Responsibilities:

• Conduct innovative research and develop workflows that combine quantum computing and ML-driven cheminformatics for molecular modeling and property prediction.
• Develop and apply machine learning models to accelerate molecular and materials discovery in areas such as drug design, catalysis, and energy materials.
• Collaborate with quantum algorithm experts to identify areas where quantum computing can have the greatest impact in cheminformatics and materials discovery.
• Act as a technical lead in collaborative projects, working with internal and external teams to integrate quantum and ML-driven insights into cheminformatics workflows.
• Serve as a subject matter expert in ML-driven cheminformatics, staying updated on recent advancements in AI, computational chemistry, and quantum computing.
• Document and communicate research findings through internal reports, peer-reviewed publications, and conference presentations.

Experience/Qualifications:

Required:

• Ph.D. in cheminformatics, computational chemistry or physics, chemical or materials engineering, or closely related fields, with a strong focus on ML methodologies for molecular modeling or materials discovery, and 0 to 6 years of post-PhD (postdoctoral or industrial) experience.
• Hands-on experience developing and applying machine learning models to solve real-world problems in cheminformatics, drug design, or materials science.
• Expertise in Python programming and familiarity with scientific libraries and ML frameworks (e.g., TensorFlow, PyTorch, scikit-learn).
• Demonstrated ability to develop computational workflows integrating ML and molecular modeling tools.
• Published peer-reviewed articles in the field of molecular modeling, applied machine learning, or cheminformatics.

Preferred:

• Experience with molecular modeling techniques, including quantum chemistry methods (e.g., DFT, coupled cluster theory, or wavefunction-based methods), molecular dynamics, or machine learning potentials.
• Familiarity with techniques for property prediction, structure-to-function modeling, or molecular fingerprint generation.
• Hands-on experience with GPU-accelerated ML workflows or high-performance computing for cheminformatics applications.
• Exposure to generative AI (e.g., large language models) and its applications in chemistry or materials science.
• Experience applying quantum computing or hybrid quantum-classical approaches to cheminformatics problems.

PsiQuantum provides equal employment opportunity for all applicants and employees. PsiQuantum does 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.

Note: 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 recruiting@psiquantum.com.

We are not accepting unsolicited resumes from employment agencies.