Member of the Technical Staff, Cheminformatics

Outputbiosciences; New York (NY); On-site; USD 100,000 - 130,000; Full time

Benefits offered by this job

Competitive salary and equity

Excellent medical, dental, and vision coverage

Job summary

Outputbiosciences in New York is looking for a Member of the Technical Staff specialized in cheminformatics. You will play a critical role in developing models that optimize molecular generation, working cross-functionally to evaluate candidates for drug discovery.

The ideal candidate holds a PhD or Master's in a related field with hands-on experience in computational chemistry and strong programming skills. The position offers opportunities to contribute to sophisticated drug treatments in a fully supportive environment.

Qualifications

• You have a PhD or Master's degree with relevant research experience.
• You possess deep knowledge of organic chemistry and synthetic routes.
• You are proficient in Python and can build computational pipelines.

Responsibilities

• Develop and train models for optimizing molecular generation.
• Build computational tools that evaluate synthetic feasibility.
• Collaborate with teams on molecular evaluation and candidate prioritization.

Skills

Deep understanding of organic chemistry

Strong programming skills in Python

Experience training machine learning models on molecular data

Knowledge of drug-like properties

Education

PhD in chemistry, computational chemistry, cheminformatics, or related field with 2+ years of experience

Master's degree with 5+ years of hands-on experience

Tools

Computational pipelines for molecular analysis

Job description

Member of the Technical Staff, Cheminformatics

Employment Type

Full time

Department

Science

Compensation

The Role

Output has built a biological reasoning model that understands biology at the scale and complexity life actually operates. Our model independently learned the principles of molecular interactions, opening up drug treatments that were previously impossible. We're already generating therapies that traditional approaches cannot reach. The hardest problems in both AI and biology are being solved here, and there is room for you to own one.

Output is currently in stealth, operated by a team of repeat founders and biotech veterans with multiple exits in AI x Bio, and backed by top-tier VCs including Y Combinator.

You accelerate the path from a generated molecule to a synthesized compound. This role continues to build the models and computational methods that optimize Output's molecular generation for practical chemistry.

You will continue developing and training models that incorporate knowledge of chemical synthesis routes and reactions, steering molecular generation toward molecules that are efficient to synthesize

You will build scalable computational tools and methods that evaluate synthetic feasibility across generated molecular libraries, systematically and at scale

You will interpret model inputs and outputs in chemistry terms, translating between the language of generative AI and the language of synthesis

You will work with the drug discovery and model teams, bringing chemistry expertise to molecular evaluation and candidate prioritization

You will build and maintain cheminformatics pipelines for molecular analysis, property calculation, and candidate assessment

About You

You have a PhD in chemistry, computational chemistry, cheminformatics, or a related field with 2+ years of post-doctoral or industry research experience, or a Master's degree with 5+ years of hands-on experience in computational chemistry or cheminformatics

You have deep understanding of organic chemistry, synthetic routes, and chemical reactions

You have experience training machine learning models on molecular and chemical data, including generative models for chemistry applications

You have strong programming skills in Python, with experience building computational pipelines for molecular analysis

You understand drug-like properties and medicinal chemistry principles, and how molecular structure relates to biological activity and synthetic feasibility

You are comfortable working at the boundary of chemistry and machine learning, translating constraints and insights between the two

Bonus Points

• You have experience with retrosynthetic analysis or computational synthesis planning
• You have experience with molecular property prediction or QSAR modeling
• You have publications at top-tier venues (e.g., NeurIPS, ICML, ICLR) or relevant chemistry and cheminformatics journals
• You have drug discovery experience, particularly in hit-to-lead or lead optimization
• You have experience evaluating or working with generative molecular models

What We Offer

We encourage new and different ideas, creativity and contrarian thinking

Healthy feedback focused environment to help you strive - leadership will have high expectations, regularly share constructive feedback, support you and help you grow, and welcome receiving feedback and ideas from you

You own your day-to-day management. What we care about is that we all hit our milestones

Competitive salary and equity in a growing, well-funded startup

Excellent medical, dental, and vision coverage