CCL Home Page
Up Directory CCL 20.06.24 Quantum Mechanics/Machine Learning Battery Scientist, Schrödinger, NY
From: jobs at (do not send your application there!!!)
To: jobs at
Date: Wed Jun 24 18:04:57 2020
Subject: 20.06.24 Quantum Mechanics/Machine Learning Battery Scientist, Schrödinger, NY

Schrödinger seeks an exceptionally talented computational scientist to develop a new machine learning-based density functional trained to reproduce energies of high level methods which describe strong correlation. This new functional will have the capability of describing lithium in battery contexts and be learnable for machine learned energy potentials trained to it.

The ideal candidate will have a strong scientific background in computational sciences with experience developing interatomic potentials. Previous experience in professional software development is not required, but an interest in adopting best engineering practices is.


  • Generate reference training data for a machine learned energy potential for battery design
  • Participate in active learning experimental design for reference data generation
  • Predict and evaluate shortcomings of machine learning models trained to the generated reference data
  • Run hundreds of thousands of cpu hours quantum calculations on cloud clusters

Required qualifications include:

  • Master’s or PhD in Chemistry, Quantum Chemistry, Physics, or a related field
  • Publications in Quantum Chemistry

Desirable qualifications include:

  • Experience applying molecular simulation and QM methods in model validation
  • Background in large Quantum Chemistry software package development
  • Intermediate-level knowledge of the Python programming language
  • Capability of writing clear, highly organized, and maintainable code
  • Understanding of molecular dynamics or molecular force fields
  • Publications in theoretical and computational battery design, as well as papers combining machine learning and physics-based approaches

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 in 2018 and 2019.

Please apply directly via our website at:

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, or sexual orientation. 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.

All @ signs were changed to %% to fight spam. Before you send e-mail, you need to change %% to @
For example: change to
Please let your prospective employer know that you learned about the job from the Computational Chemistry List Job Listing at If you are not interested in this particular position yourself, pass it to someone who might be -- some day they may return the favor.
Modified: Wed Jun 24 22:04:57 2020 GMT
Page accessed 556 times since Wed Jun 24 22:20:07 2020 GMT