Opportunity is here


Postdoctoral Fellow Computational Chemistry



Massachusetts, USA
Posted on Thursday, September 21, 2023

Why Patients Need You

Pfizer’s purpose is to deliver breakthroughs that change patients’ lives. Research and Development is at the heart of fulfilling Pfizer’s purpose as we work to translate advanced science and technologies into the therapies and vaccines that matter most. Whether you are in the discovery sciences, ensuring drug safety and efficacy or supporting clinical trials, you will apply cutting edge design and process development capabilities to accelerate and bring the best in class medicines to patients around the world.


Pfizer Machine Learning Computational Sciences (MLCS) group is seeking a postdoc to conduct research aimed at developing state-of-the-art computational methods for small molecule crystal structure prediction. This is an exciting opportunity to perform fundamental research in a pharma setting on a topic that has important practical applications for small molecule pharmaceutical development. The successful applicant in this role will utilize First-principles approaches combined with machine learning and available small molecule crystal structure databases to develop methods that can rapidly and accurately predict crystal structures of small molecule APIs and intermediates. We are seeking a recent PhD with in-depth understanding of computational chemistry techniques as well as expertise in machine learning and scientific programming. The successful candidate will join a growing group of computational scientists and machine learning researchers who are passionate about developing novel computational methods and ML models to address challenging problems from early discovery to late-stage development and across established and emerging therapeutic modalities.


  • Conduct research with minimal supervision, with the aim of developing accurate and computationally efficient ML methods for small molecule crystal structure prediction.

  • Proactively engage key stakeholders at Pfizer for their input and feedback.

  • Identify opportunities for experimental validation and creative applications of the methods to portfolio projects.

  • Develop robust automated computational workflows, enabling methods to be run without significant manual input.

  • Publish research in high-impact journals.

  • Present at internal and external conferences.


Basic Qualifications

  • Ph.D. in computational chemistry, physics, chemical engineering, computer science, or related discipline.

  • Strong track record of scientific excellence as evidenced by first-author publications in high-impact journals.

  • In-depth understanding of computational chemistry techniques, tools (e. g. electronic structure calculations and molecular mechanics), and common software packages.

  • Proficiency in Python; experience with scientific programming and algorithm design.

  • Experience with applying machine learning, in particular modern deep learning approaches, to solve relevant scientific problems.

  • Experience with Unix/Linux and HPC environments.

  • Excellent communication and interpersonal skills.

Preferred Qualifications

  • Strong background in Solid State Chemistry.

  • Experience with plane-wave DFT calculations and related QM packages such as VASP, Quantum Espresso etc.

  • Familiarity with Cambridge Crystal Structure Database and related CCDC tools for small molecule crystal structures analysis.


  • Must Have Work Authorization in US

  • Eligible for Relocation Assistance

  • Work Location Assignment: On Premise

Relocation assistance may be available based on business needs and/or eligibility.

Sunshine Act

Pfizer reports payments and other transfers of value to health care providers as required by federal and state transparency laws and implementing regulations. These laws and regulations require Pfizer to provide government agencies with information such as a health care provider’s name, address and the type of payments or other value received, generally for public disclosure. Subject to further legal review and statutory or regulatory clarification, which Pfizer intends to pursue, reimbursement of recruiting expenses for licensed physicians may constitute a reportable transfer of value under the federal transparency law commonly known as the Sunshine Act. Therefore, if you are a licensed physician who incurs recruiting expenses as a result of interviewing with Pfizer that we pay or reimburse, your name, address and the amount of payments made currently will be reported to the government. If you have questions regarding this matter, please do not hesitate to contact your Talent Acquisition representative.

EEO & Employment Eligibility

Pfizer is committed to equal opportunity in the terms and conditions of employment for all employees and job applicants without regard to race, color, religion, sex, sexual orientation, age, gender identity or gender expression, national origin, disability or veteran status. Pfizer also complies with all applicable national, state and local laws governing nondiscrimination in employment as well as work authorization and employment eligibility verification requirements of the Immigration and Nationality Act and IRCA. Pfizer is an E-Verify employer.

Research and Development