Senior Cheminformatics Scientist, Molecular Design

Output Biosciences; New York (NY); On-site; USD 140,000 - 190,000; Full time

Benefits offered by this job

Competitive salary

Equity

Medical, dental, and vision coverage

Job summary

Output Biosciences in New York seeks a computational chemist to advance molecular generation and synthesis planning. You will build and train models that integrate chemical knowledge with generative AI to steer molecules toward practical syntheses.

You will collaborate with drug discovery and model teams, develop scalable pipelines for molecular analysis and property prediction, and translate chemistry constraints into AI-driven solutions that accelerate lead discovery.

Qualifications

• PhD in chemistry, computational chemistry, cheminformatics with 2+ years post-doctoral or industry research.
• Master's degree with 5+ years hands-on experience in computational chemistry or cheminformatics.
• Deep understanding of organic chemistry, synthetic routes, and chemical reactions.
• Experience training ML models on molecular data, including generative chemistry models.
• Strong Python programming and pipeline development for molecular analysis.

Responsibilities

• Develop and train models that incorporate chemical synthesis knowledge to steer molecular generation toward synthesizeable compounds.
• Build scalable tools to evaluate synthetic feasibility across large molecular libraries.
• Interpret model inputs and outputs in chemistry terms, translating AI constraints to synthesis language.
• Collaborate with drug discovery and model teams to prioritize candidates based on chemistry insights.
• Create and maintain cheminformatics pipelines for molecular analysis, property calculation, and candidate assessment.

Skills

Python

Machine learning

Cheminformatics

Organic chemistry

Synthetic routes

Education

PhD in chemistry, computational chemistry, cheminformatics

Master's degree with 5+ years hands-on experience in computational chemistry or cheminformatics

Job description

Output Biosciences in New York seeks a computational chemist to advance molecular generation and synthesis planning. You will build and train models that integrate chemical knowledge with generative AI to steer molecules toward practical syntheses.

You will collaborate with drug discovery and model teams, develop scalable pipelines for molecular analysis and property prediction, and translate chemistry constraints into AI-driven solutions that accelerate lead discovery.