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Machine Learning Research Scientist, Hit Discovery

New York, NY
Start date
Nov 6, 2023

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Job Details

Schrödinger seeks a Machine Learning Research Scientist to join us in our mission to improve human health and quality of life through the development, distribution, and application of advanced computational methods!

Our Hit Discovery team builds computational workflows that combine state-of-the-art machine learning with chemical physics in order to aid in the discovery of novel therapeutics. The group’s methods are used to screen massive chemical databases for leads to initiate drug discovery projects. As a member of our team, you’ll help us improve the accuracy of these methods and extend their applicability to new therapeutic targets. This role requires experience in developing and deploying large-scale ML models for life science applications. Our applications include exploring structure-activity relationships (SARs), optimizing for protein-ligand docking to enhance enrichment studies, and prioritizing free energy perturbation (FEP) trajectories to improve binding affinity calculations. 

Who will love this job:

  • An agile modeler who’s familiar with some of the latest deep learning techniques, including graph neural networks and generative algorithms
  • A machine learning expert with a history of delivering innovative solutions and having a deep desire to use ML to improve virtual screening methodologies
  • An excellent verbal and written communicator who enjoys working independently and as part of a team

What you’ll do:

  • Collaborate with a diverse group of scientists and developers to produce high-value research for drug discovery applications
  • Screen commercial libraries of over five billion compounds for hit identification and use ML to optimize for novelty and diversity of compound selection
  • Lead and manage feasibility studies by evaluating structural data to enhance molecular properties
  • Drive ongoing and new drug discovery campaigns involving both internal and external collaborators 
  • Develop and iterate prototypes based on your own ideas and the latest in ML literature 
  • Participate in a code reviewing environment that encourages learning and high code quality

What you should have:

  • BS, MS, or PhD, in Chemistry, Physics, or closely related field
  • At least three years of industry experience developing and deploying ML models
  • Excellent proficiency in Python 
  • Experience implementing ML models in PyTorch 
  • Experience deploying ML models on cloud infrastructures 
  • Some familiarity with commercial and/or open source computational chemistry software
  • Contributions to open source projects is a plus

Pay and perks:

Schrödinger understands it’s people that make a company great. Because of this, we’re prepared to offer a competitive salary, stock options, 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 regular catered meals in the office, 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: $140,000 - $220,000. 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.


Schrödinger is a leading provider of advanced molecular simulations and enterprise software solutions and services to accelerate and increase the efficiency of drug discovery for its clients, which include all major pharmaceutical and biotechnology companies worldwide, as well as leading materials science researchers. Schrödinger also establishes deep partnerships and collaborations with companies in such fields as biotechnology, pharmaceuticals, chemicals, and electronics, and was a co-founder of leading biotech companies including Nimbus Therapeutics, Morphic Therapeutic, and others. Through significant long-term investments in basic research, Schrödinger has made scientific breakthroughs across many areas of drug discovery and materials science.

A great company is made up of great people, and Schrödinger is no exception. Whether you’re in Administration, Sales, Finance, Law, Engineering, IT, or Science, we are always on the lookout for exceptional candidates who can join us and make our team stronger. You will find Schrödinger to be a dynamic, energetic, and fast-paced place to work, where you get to interact with some of the smartest and hardest working people you’ll ever meet. If you’ve ever had a curiosity about science, and how science can improve people’s lives, then there’s no
better place to be than Schrödinger.

Stock Exchange: NASDAQ

Stock Symbol: SDGR


Company info
120 West 45th Street
17th Floor
New York

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