Machine Learning Research Scientist, Hit Discovery

Key Skills

Large Language Models - LLMs, Machine learning techniques, Natural Language Processing (NLP), Python Programming, PyTorch

Job Description

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.