Scientific Machine Learning Engineer

Schrödinger; New York (NY); On-site; USD 130,000 - 160,000; Full time

Benefits offered by this job

Competitive salary

Equity-based compensation

Healthcare & dental/vision

401k

Flexible work schedule

Parental leave

Paid vacation

Job summary

Schrödinger seeks a Scientific Machine Learning (ML) Engineer to advance computational chemistry pipelines in New York. You will design scalable ML software that interfaces with physics-based backends to optimize hit-to-lead campaigns, and work with scientists to expand workflows for new discovery scenarios.

Ideal candidates have 1–3 years of production-level software experience, Python proficiency, and ML knowledge (RL/Active Learning).

Qualifications

• Bachelor’s degree or higher in chemistry, physics, CS, or related field.
• 1–3 years of production-level software development experience.
• Prior ML knowledge (RL or active learning) for predicting properties.
• Python proficiency and experience with ML frameworks like PyTorch.

Responsibilities

• Design, build, and test scalable ML software for screening pipelines.
• Collaborate with scientists to adapt workflows for new discovery cases.
• Benchmark ML approaches to improve hit discovery accuracy.

Skills

ML knowledge (RL/Active Learning)

Python programming

Python libraries

Education

Bachelor’s degree or higher in chemistry, physics, CS, or related field

Tools

PyTorch

Python

Job description

We’re seeking a Scientific Machine Learning (ML) Engineer to join us in our mission to transform the discovery of therapeutics and materials!

Who will love this job:

• An applied problem solver who’s excited about addressing challenging problems in computational chemistry and thrives when working with large codebases and data sets
• A growth-oriented engineer who’s eager to adopt best practices like automated testing and code reviews
• A collaborative communicator who enjoys bridging the gap between ML, software engineering, and scientific research

What you’ll do:

• Design, build, and test scalable software for ML virtual screening pipelines, integrating ML applications with physics-based backends (such as docking and free energy perturbation) to optimize hit and hit-to-lead campaigns
• Work closely with scientists to adapt and expand our existing workflows for new discovery cases, as well as help develop new methodologies with our current pipelines
• Explore scientific literature and benchmark novel ML approaches to improve the applicability and accuracy of core hit discovery workflows

What you should have:

• Bachelor’s degree or higher in Chemistry, Physics, Computer Science, or a related field
• Between one and three years of production-level software development experience
• Prior ML knowledge (i.e., Reinforcement Learning or Active Learning) for predicting measurable properties of biological and/or chemical systems
• Python programming proficiency and experience with ML frameworks like PyTorch

We’d love to hire someone with:

• Familiarity with one of the following areas: molecular dynamics simulation, free energy calculation methods, ligand-based drug design, cheminformatics, quantum mechanics, virtual screening, and/or structured modeling
• Experience with development of relevant commercial and/or open-source computational chemistry software

Pay and perks:

Schrödinger understands it’s people that make a company great. Because of this, we’re prepared to offer a competitive salary, equity-based compensation, and a wide range of benefits that include healthcare (with dental and vision), a 401k, pre-tax commuter benefits, a flexible work schedule, and a parental leave program. We have a company culture that is relaxed, but engaged, and over a month of paid vacation time. Our Office Management team also plans a myriad of fun company-wide events. New York is home to our largest office, but we have teams all over the world. Schrödinger is honored to have been included in Crain's New York Best Places to Work, BuiltIn's NYC Best Place to Work, and Newsweek's list of America's 100 Most Loved Workplaces.

Estimated base salary range: $130,000 - $160,000. Actual compensation package is dependent on a number of factors, including, for example, experience, education, degrees held, market data, and business needs. If you have any questions regarding the compensation for this role, do not hesitate to reach out to a member of our Strategic Growth team.

As an equal opportunity employer, Schrödinger hires outstanding individuals into every position in the company. People who work with us have a high degree of engagement, a commitment to working effectively in teams, and a passion for the company's mission. We place the highest value on creating a safe environment where our employees can grow and contribute, and refuse to discriminate on the basis of race, color, religious belief, sex, age, disability, national origin, alienage or citizenship status, marital status, partnership status, caregiver status, sexual and reproductive health decisions, gender identity or expression, sexual orientation, or any other protected characteristic. To us, \"diversity\" isn't just a buzzword, but an important element of our core principles and key business practices. We believe that diverse companies innovate better and think more creatively than homogenous ones because they take into account a wide range of viewpoints. For us, greater diversity doesn't mean better headlines or public images - it means increased adaptability and profitability.