ML Engineer (Chemistry)

Computing · Remote, Poland
Department Computing
Employment Type Full-Time
Minimum Experience Mid-level

*Please note, the role is remote and candidates should be based in Poland.

The Opportunity

Machine learning lies at the core of insitro’s approach to rethinking drug development. Our team is responsible for the small molecule machine learning platform at insitro, and our responsibilities include design of high-throughput data generating experiments, design and execution of ML driven solutions for accelerating key problems in the drug discovery space, and creation of APIs and tooling for making the entire process reproducible and faster over time.

You will be joining insitro’s first satellite hub that is emerging in Poland. Initially, this role will be based “remote”, and you may work from your home office. As a ML Engineer (Chemistry), you will work closely with a cross-functional team of computational chemists, cheminformaticians, data scientists, and ML engineers to identify key areas where ML could make an impact, design fit-for-purpose small molecule datasets that can answer those questions, and build ML models on top of such datasets. 

Your job will be to deeply dive into creating and understanding molecular and DNA encoded library datasets, defining rigorous data splits, developing novel molecular featurization and modeling recipes, and integrating information from differing sources to deliver production quality ML models that can rapidly accelerate therapeutic programs. You will work as part of a team to solve problems in improving protein-drug binding affinity whilst avoiding toxicity issues and minimizing off-target interactions.  Along the way, you will learn a broad range of scientific, mathematical, and engineering skills, receive close mentoring from senior scientists and engineers, guide and mentor junior scientists and engineers, build lasting relationships with your colleagues, and help shape insitro’s culture, strategic direction, and outcomes. Join us, and help make a difference to patients!  

About You

  • MS, or Ph.D. in a quantitative subject area such as computer science, chemistry, statistics, mathematics, physics, engineering, or equivalent practical experience
  • Expertise in one or more general-purpose programming languages (such as Python, C/C++, or Scala) 
  • Demonstrated ability to write high-quality, production-ready code (readable, well-tested, with well-designed APIs)
  • Experience with at least one high-end ML development environment (Tensorflow, Pytorch, Caffe, etc)
  • Experience with at least one of the cheminformatics toolkits (OpenEye/RDKit/Schrodinger suite, etc)
  • Demonstrated ability to develop novel machine learning methods that go beyond putting together existing code, and to apply problem-solving skills to complex issues
  • Ability to communicate effectively and collaborate with people of diverse backgrounds and job functions
  • Desire to continuously self-improve and a passion for making a difference in the world

Nice to Have 

  • Working knowledge of computational chemistry, including classic QSAR modeling, ligand and structure based drug-discovery, docking, virtual screening, library design etc 
  • Experience with small molecules and/or DNA encoded library datasets
  • Working knowledge of statistics and various flavors of statistical modeling techniques
  • Experience with building and debugging graph convolutional neural networks and generative models
  • Experience with scalable machine learning, including the application to large datasets (1TB+)
  • Proficiency in Linux environment (including shell scripting), experience with database languages (e.g., SQL, No-SQL) and experience with version control practices and tools (Git, Perforce, etc.)
  • Familiarity with cloud computing services (AWS or GCP)

Benefits at insitro

  • Flexible work schedule 
  • Health insurance benefits

About insitro

insitro is a drug discovery and development company using machine learning and data generation at scale to transform the way that drugs are discovered and delivered to patients. We rely on human genetic cohorts, human-derived cellular disease models, and high-throughput biology and chemistry to identify coherent patient segments, actionable therapeutic targets, and new or existing chemical matter. The goal is to deliver predictive insights to improve the probability of success and reduce the number of costly dead ends along the R&D journey. The company has established collaborations with Gilead in NASH and Bristol Myers Squibb in ALS and is building a pipeline of wholly owned and partnered medicines leveraging its unique insights on patient biomarkers, targets, and molecules. insitro is located in South San Francisco, CA and has raised over $600M from top tech, biotech, and crossover investors since formation in 2018. For more information on insitro, please visit the company’s website at


The Controller of your personal data is Insitro, Inc., with offices at 279 East Grand Avenue, South San Francisco, California, United States. Your personal data is processed for the purposes of the current recruitment process. Providing your personal data is voluntary, but its processing and transfer to the United States by or on behalf of Insitro, Inc. is necessary for this purpose. You have the right to access, correct, modify, update, rectify, and request the transfer or deletion of your personal data.

You hereby consent to Insitro, Inc., with offices at 279 East Grand Avenue, South San Francisco, California, United States, retaining and processing your personal data after the current recruitment process is finished, for the purposes of future recruitment processes. You have the right to withdraw this consent at any time by sending a notification to

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  • Location
    Remote, Poland
  • Department
  • Employment Type
  • Minimum Experience