The Role
Develop scalable machine learning software for virtual screening pipelines that integrate ML with physics-based methods such as docking and free energy perturbation. Collaborate with research scientists to adapt workflows, create new discovery methodologies, benchmark novel ML approaches, and improve drug discovery accuracy. The role requires production software development, Python, PyTorch, and knowledge of machine learning applied to biological or chemical systems.
Summary Generated by Built In
We’re seeking a Scientific Machine Learning (ML) Engineer to join us in our mission to transform the discovery of therapeutics and materials!
Our Hit Discovery team builds computational workflows that combine machine learning with chemical physics to efficiently evaluate billions of potential drug molecules. As a member of this group, you’ll collaborate with research scientists on improving the accuracy and applicability of these methods and turn them into robust, scalable software products.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.
Sound exciting? Apply today and join us!
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.
Skills Required
- Bachelor’s degree or higher in Chemistry, Physics, Computer Science, or a related field
- One to three years of production-level software development experience
- Machine learning knowledge, including reinforcement learning or active learning, applied to biological or chemical systems
- Python programming proficiency
- Experience with machine learning frameworks such as PyTorch
- Familiarity with molecular dynamics simulation, free energy calculation methods, ligand-based drug design, cheminformatics, quantum mechanics, virtual screening, or structured modeling
- Experience developing commercial or open-source computational chemistry software
Schrödinger, Inc. Compensation & Benefits Highlights
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Leave & Time Off Breadth — Time off includes over a month of paid vacation plus two annual company‑wide shutdown weeks. This breadth stands out in the package and supports meaningful disconnection.
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Healthcare Strength — Coverage spans medical, dental, vision, mental‑health resources, an EAP, FSAs, and employer‑paid short‑ and long‑term disability. The scope of these offerings positions health support as a core pillar of total rewards.
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Parental & Family Support — Benefits extend to paid parental leave, subsidized backup care for children, elders, and pets, as well as fertility coverage, reproductive‑health travel reimbursement, and compassionate leave. This depth of family support is a notable advantage across life stages.
Schrödinger, Inc. Insights
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The Company
What We Do
Schrödinger is a leading provider of advanced molecular simulations and enterprise software solutions and services for pharmaceutical, biotechnology, and materials science research. The predictive power of Schrödinger's software allows scientists to accelerate their research and development, reduce research costs, and make novel discoveries.
Why Work With Us
We have a mission-driven culture that thrives off team collaboration. By utilizing a non-hierarchal approach, we hope to give all employees a voice and room to grow to their fullest potential. We actively engage in diversity and inclusion efforts, pay fairly, and always strive to provide a supportive atmosphere for our teams.
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Schrödinger, Inc. Offices
Hybrid Workspace
Employees engage in a combination of remote and on-site work.
Typical time on-site:
2 days a week
