Quantum Cheminformatics Scientist

Quantum computing holds the promise of humanity’s mastery over the natural world, but only if we can build a real quantum computer. PsiQuantum is on a mission to build the first real, useful quantum computers, capable of delivering the world-changing applications that the technology has long promised.  We know that means we will need to build a system with roughly 1 million qubits that supports fault tolerant error correction within 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 has determined the fastest path to delivering a useful quantum computer, years earlier than the rest of the industry. Our architecture is based on silicon photonics which gives us the ability to produce our components at Tier-1 semiconductor fabs such as GlobalFoundries where we leverage high-volume semiconductor manufacturing processes, the same processes that are already producing billions of chips for telecom and consumer electronics applications. We also benefit from the quantum mechanics reality that photons don’t feel heat or electromagnetic interference, allowing us to take advantage of existing cryogenic cooling systems and industry standard fiber connectivity.

In 2024, PsiQuantum announced two government-funded projects to support the build-out of our first Quantum Data Centers and utility-scale quantum computers in Brisbane, Australia and Chicago, Illinois. Both projects are backed by nations that understand quantum computing’s potential impact and the need to scale this technology to unlock that potential. And we won’t just be building the hardware, but also the fault tolerant quantum applications that will provide industry-transforming results.

Quantum computing is not just an evolution of the decades-old advancement in compute power. It provides the key to mastering our future, not merely discovering it. The potential is enormous, and we have the plan to make it real. Come join us.

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.
• 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.