Postdoctoral Research Fellow – Molecular Machine Learning

Date: Mar 2, 2019

Location: West Point, PA, US

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Requisition ID: POS000288

Merck & Co., Inc. Kenilworth, N.J., U.S.A. known as Merck in the United States and Canada, is a global health care leader with a diversified portfolio of prescription medicines, vaccines and animal health products. The difference between potential and achievement lies in the spark that fuels innovation and inventiveness; this is the space where Merck has codified its legacy for over a century. Merck’s success is backed by ethical integrity, forward momentum, and an inspiring mission to achieve new milestones in global healthcare.

Merck is on a quest for cures and is committed to being the world’s premier, most research-intensive biopharmaceutical company. Today, we’re doubling down on this goal. Merck Research Laboratories is a true scientific research facility of tomorrow, and will take Merck’s leading discovery capabilities and world-class small molecule and biologics R&D expertise to create breakthrough science that radically changes the way we approach serious diseases. 

Be a part of the legacy: MRL Postdoctoral Research Fellow Program

The Merck Research Laboratories (MRL) Postdoctoral Research Fellow Program aims to be a best-in-industry program for industrial postdoctoral researchers, designed to provide you with an academic focus in a commercial environment. With the resources, reach, and expertise of a large pharmaceutical company, postdoctoral researchers will be positioned to excel in an institution committed to breakthrough innovation in research and discovery.

The position will be in the Computational and Structural Chemistry group, based in West Point, PA. The successful candidate will develop and apply novel machine learning methods on small molecules and peptides. This work will improve our ability to design breakthrough medicines across therapeutic areas by developing state-of-the-art methods for activity and property prediction, and for molecular design.

Responsibilities include but are not limited to:

  • Design and implementation of machine learning models and workflows, both discriminative and generative, in Python.
  • Assessment of publicly available and internally built predictive models: design of metrics and validation techniques, and comparison of methods’ performance.
  • Application of existing and newly designed models to predict properties of small molecules and peptides: feature engineering/learning, architecture design and evolution.
  • Assessment and design of methods to maximize generalizable learning from small amounts of data.
  • Design, implementation, and assessment of generative models to design new molecules with specified activity profiles.


Education Minimum Requirement: 

  • A PhD in Chemistry, Chemical Biology, Biology, Bioinformatics, Computational Biology, Pharmacology, Computer Science, Machine Learning, or a related field with less than (3) years of postdoctoral experience OR graduating with a PhD by summer of 2019. 
Required Experience and Skills: 

  • Programming experience with high-level (Python, R, Matlab) or low-level (C, Java) languages.
  • Demonstrated proficiency in data-mining, statistical modeling, or related methods.
  • Self-motivated, able to independently learn, innovate, and be rigorous.

Preferred Experience and Skills:

  • Python coding experience. Familiarity with SQL, Pipeline Pilot, Unix.
  • Experience with deep learning techniques and packages (Pytorch, TensorFlow).
  • Familiarity with application of cheminformatics methods (QSAR models, ADMET prediction, library design).
  • Statistics, calculus, and organic chemistry fluency.
  • Track record of innovative research combining methods from multiple disciplines to solve complex problems. Strong history of publication in peer-reviewed journals.

Your role at Merck is integral to helping the world meet new breakthroughs that affect generations to come, and we’re counting on your skills and inventiveness to help make meaningful contributions to global medical advancement. At Merck, we’re inventing for life. 


If you need assistance and/or a reasonable accommodation due to a disability during the application or the recruiting process, please send a request to


Search Firm Representatives Please Read Carefully: 

Merck & Co., Inc. is not accepting unsolicited assistance from search firms for this employment opportunity.  Please, no phone calls or emails.  All resumes submitted by search firms to any employee at Merck via email, the Internet or in any form and/or method without a valid written search agreement in place for this position will be deemed the sole property of Merck.  No fee will be paid in the event the candidate is hired by Merck as a result of the referral or through other means.


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Job: Post-Doctoral Fellow
Other Locations:
Employee Status: Regular
Travel: No
Number of Openings: 1
Shift (if applicable): N/A
Hazardous Materials:
Company Trade Name: Merck

Nearest Major Market: Philadelphia

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