Machine Learning Cheminformatics Engineer

Ready to join the AQ era?

SandboxAQ is solving challenging problems with AI + Quantum for positive impact. We partner with global leaders in government, academia, and the private sector to identify applications that would benefit from quantum-based applications to current and future commercial challenges. We engage with customers early and throughout the development process to improve market fit.

Our team’s unique approach enables cross-pollination across a diverse range of fields, from physics, computer science, neuroscience, mathematics, cryptography, natural sciences and more! Our success comes from coalescing diverse talent to create an environment where experimental thinking and collaboration yield breakthrough AI + Quantum solutions. Join a culture where thought leadership, diverse talent, employee engagement, and technological impact will create the next tech uproar.

We are deeply committed to education as a means to advance quantum solutions and computing initiatives. We invest in future talent through internship programs, research papers, developer tools, textbooks, educational talks/events and partnerships with universities/talent hubs to attract multi-disciplinary talent. Our hope is to inspire people from all walks of life to be prepared for the quantum era and encourage a path in STEM.

About the Team

The AQBioSim team develops AI and quantum solutions for computational science, with a near-term focus on drug design. We seek revolutionary impact on human health, the environment, and the economy. Our team will develop and implement novel physics-based, AI, quantum, and quantum-inspired algorithms for drug design and beyond. Working closely with a focused team of PhDs, MBAs, engineers, and product experts, you will confront hard social problems, make business impact, and improve lives.

About the Role

The AQBioSim team is looking for a Machine Learning Engineer with expertise in cheminformatics. This is a unique opportunity to directly contribute to the discovery of novel medicines by applying machine learning and computational chemistry techniques to ongoing drug discovery campaigns.

This individual will be responsible for shaping and driving innovation at the intersection of machine learning and drug discovery. They should be action-oriented, have strong engineering skills, and be extraordinary at getting things done. Additionally, they will communicate openly with colleagues and share team hatred of office politics.

You will be joining a seasoned multi-disciplinary group including drug hunters with an excellent track record in drug discovery, computational chemists, physicists, AI experts, and software engineers. 

Key Responsibilities:

• Create and improve novel machine learning methods applied to drug discovery problems.

• Develop innovative ML methods to predict functional characteristics and properties of small molecules and biological systems for rational structure-based drug design.

• Expertise guiding and scoping projects with clear deliverables alongside agile teams

• Collaborate closely with multi-disciplinary teams to independently prototype and scale cutting-edge, impactful drug design solutions.

• Generate and evaluate hypotheses to assist design decisions and influence project direction by developing and deploying computational methods and workflows. 

• Effectively present and communicate research findings through talks, blog posts, clients and scientific publications.

Qualifications:

• M.S. with 2-3 years of work experience or Ph.D. in computer science, chemistry, biochemistry, or a related discipline, or equivalent practical experience in a technical field.

• Proficiency in Python and experience with modern software development practices.

• Experience developing models using modern machine learning and deep learning frameworks and libraries (e.g. PyTorch, TensorFlow, JAX, Scikit-Learn)

• Familiarity with medicinal or organic chemistry and common cheminformatics toolkits (e.g. RDKit, OpenBabel, OpenEye, Schrodinger)

• Experience with deploying ML models on public cloud computing infrastructure (e.g. GCP, AWS, Azure)

• Experience in one or more of the following ML applications to drug discovery or materials science: chemical space exploration, reinforcement learning, active learning, generative methods for chemistry, ML force fields, crystal structure prediction, reaction pathway prediction, QSAR, similarity search, chemical space visualization, ADME ML predictions, PK ML predictions, chemical clustering, knowledge graphs, foundation models

• Experience creating and improving novel machine learning methods applied to drug discovery problems with a track record of success (e.g. resulting in: a clinical lead, adoption of an internal tool, integration into software platforms, or useful for client delivery).

• Excellent communication and collaboration skills with people of diverse backgrounds and job functions 

Nice-to-haves:

• At least 3-5 years of industry and hands-on experience developing and applying deep learning models to address open molecular design problems in drug discovery.

• Authorship of publications in high impact peer-reviewed journals or conferences.

• Familiarity with non-ML methods for structure-based drug design. For example, molecular docking, traditional cheminformatics, and molecular dynamics

• Exposure to ML methods in a low-data regime (few-shot or zero-shot learning)

• Familiarity with other data modalities important for drug discovery campaigns, including but not limited to: omics data, patient records, and microscopy data.

SandboxAQ welcomes all.

We are committed to creating an inclusive culture where we have zero tolerance for discrimination. We invest in our employees' personal and professional growth. Once you work with us, you can’t go back to normalcy because great breakthroughs come from great teams and we are the best in quantum technology.

We offer competitive salaries, stock options depending on employment type, generous learning opportunities, medical/dental/vision, family planning/fertility, PTO (summer and winter breaks), financial wellness resources, 401(k) plans, and more. 

Equal Employment Opportunity: All qualified applicants will receive consideration regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status.

Accommodations: we provide reasonable accommodations for individuals with disabilities in job application procedures for open roles. If you need such an accommodation, please let a member of our Recruiting team know.