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Machine Learning Force Fields Scientist (Materials Science)

New York, NY
Start date
May 23, 2023

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Job Details

We’re seeking a Machine Learning (ML) 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.

As a member of our Materials Science team, you’ll work closely with our Machine Learning and Applications Science teams to develop new hybrid simulation frameworks combining ML, density functional theory (DFT) and atomistic simulations to provide significant advantages in efficiency and accuracy for critical property predictions impacting applications in optoelectronics, catalysis, energy storage, semiconductors, aerospace, and specialty chemicals. 

Who will love this job:

  • A statistical and machine learning expert with robust problem-solving skills
  • A scientist with understanding of current limitations of force fields and how to test their boundaries for real world applications
  • An innovator with deep knowledge of DFT and other electronic structure methods who understands the limitations and appropriate applications of these methods
  • A materials science enthusiast who’s familiar with ASE or other informatics packages for materials science applications
  • A proficient Python programmer who knows machine learning packages like Scikit-Learn, NumPy, SciPy, Pandas, and PyTorch
  • An independent researcher who enjoys collaborating with an interdisciplinary team in a fast-paced environment

What you’ll do:

  • Research and analyze large data sets generated using quantum chemical methods at scale to develop predictive machine learning models, both for direct training and feature generation for calibration models.
  • Communicate results and present ideas to the team
  • Develop tools and workflows that can be integrated into commercial software products
  • Work with customers on various machine learning-centric materials science research projects 
  • Validate existing Schrödinger machine learning products using public data sets or internally generated data sets

What you should have:

  • A PhD (or extensive experience) in Chemistry, Materials Science, Engineering, Computer Science, or Physics
  • Hands-on experience with the application of machine learning, neural networks, deep learning, data analysis, or chemical informatics to materials and complex chemicals R&D

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 catered meals in the office every day, a company culture that is relaxed but engaged, and over a month of paid vacation time.  Our Administrative and Human Resources departments also plan 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 selected as one of Crain's New York Best Places to Work for the past three years running.

Estimated base salary range (NYC only): $120,000 - $145,000. 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


Find Us
120 West 45th Street
17th Floor
New York

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