Postdoctoral Scholar, AI/ML for drug metabolite prediction and LC-MS analytical chemistry Part-time

Post Doc – Drug Discovery & Pre-Clinical/Clinical Development

The Drug Discovery Data Science team in Beerse, Belgium, and Spring House, Pennsylvania, USA, is seeking a highly motivated postdoctoral scholar for a two-year contract to develop an AI/ML-driven platform for predicting drug metabolites (SOM), pharmacokinetics, and molecular properties facilitating LC-MS-based structure elucidation and compound purification. In this role, the candidate will conduct fundamental research, making use of extensive internal biochemical and analytical datasets. This will result in meaningful and transformative impacts on ongoing drug discovery and development projects by applying the tools developed. Given the multidisciplinary nature of the project, the candidate will collaborate with a diverse group of drug discovery and development experts along with data scientists while developing explainable AI tools, with aspects of uncertainty estimation and active learning approaches while leveraging a cutting-edge molecular AI architecture.

A successful candidate should demonstrate a strong capacity to build, evaluate, and benchmark deep learning methods and communicate findings in peer reviewed publications. Additionally, they should be an effective communicator and be comfortable leveraging a large internal network for the purpose of data curation and generation.

Drug Discovery Data Science team is a part of Therapeutics Discovery and brings innovative AI/ML solutions to all steps and areas of drug discovery process, enabling long-term visionary plans within the company surrounding the new discovery paradigm.

Tasks/Duties/Responsibilities

• Design, development, and evaluation of models for analytical instrumentation, metabolite prediction, and PK/PD
• Leveraging public data and our internal network for the creation and curation of relevant data
• Deployment and application of models in an industrial setting
• Writing peer reviewed publications
• Development, training, conferences, internal meetings, and symposia

Required Minimum Education: PhD degree in Computational chemistry, Cheminformatics, Physical Chemistry, Analytical Chemistry, Machine Learning, Data Science or a related field

Required Years of Related Experience: 0-4

Required Knowledge, Skills, and Abilities:

• Strong background and practical experience in applying machine learning and deep learning methods, benchmarking AI models
• Strong background in conventional cheminformatics, respective python packages and software
• General understanding of general, organic, and analytical chemistry
• Strong scientific publication track record (peer reviewed publications, patents, preprints) and/or demonstrated contributions to computer codebases
• Proficiency in Python to the capacity to quickly prepare, analyze, and build models around data
• Highly collaborative, and capable of working with a large internal network to leverage various data sources

Keywords: Python, Machine Learning, Deep Learning, Data Science, General Chemistry

Preferred Area of Study: AI/ML for Chemistry

Preferred Knowledge, Skills and Abilities:

• Strong understanding of analytical chemistry and chemical instrumentation
• Understanding of drug metabolization and PK/PD
• Modeling experience utilizing uncertainty-aware learning, conformal learning, and active learning
• Application and understanding of modern agentic workflows and LLMs
• Practical understanding of liquid chromatography and mass spectrometry
• Knowledge of modern databases
• Experience with automation and robotization of scientific instruments

Keywords: Analytical Chemistry, Chromatography, Mass Spectrometry, PK/PD & Metabolism, Agentic Workflows, Uncertainty-Aware Learning, Conformal Learning, Active Learning

The anticipated base pay range for this position is:

€60,000.00 – €96,255.00

In addition to base pay, we offer the following benefits*: an annual bonus with set target (% of pay) depending on pay grade / location, where the actual amount is based on the employees' and companies' performance of the previous calendar year, or sales commissions. Moreover, we offer vacation days, parental leave for a minimum of 12 weeks, bereavement leave, caregiver leave, volunteer leave, well-being reimbursement, programs for financial, physical and mental health. We also offer service anniversary and recognition awards, and subject to the terms of their respective plans, employees – and in some location's eligible dependents – can participate in several insurance plans. For more information, visit Employee benefits | Supporting well-being & career growth | Johnson & Johnson Careers.

*This is for informative purposes only. Amounts and actual benefits may vary by location and are subject to change.