Senior/Principal Machine Learning Investigator


About TandemAI

TandemAI is an advanced technology company dedicated to reinventing drug discovery infrastructure. We integrate proprietary AI-driven, high-performance computation with its efficient, large-scale in-house wet lab operations to deliver a turnkey drug discovery solution.

About the Role

The Senior/Principal Machine Learning Investigator will drive the research and development of innovative machine learning models for structure-based drug design, integrate machine learning methodologies into our computational infrastructures, and apply them to the rational design of therapeutics.

You will:

  • Collaborate with a world-class data science team and work closely with a multidisciplinary team of computational and medicinal chemists, biophysicists, and biologists to optimize our computational platform, guide synthesis decisions, and design experiments
  • Build machine learning and quantitative structure-activity relationship (QSAR) models for drug potency, ADMET, and physicochemical properties
  • Apply machine learning models to mine proprietary and public data to support discovery and generate insights
  • Deploy models and software tools on the computational infrastructures and design interfaces that allow our scientists to easily access and take full advantage of our data and models
  • Identify areas where machine learning technologies can support the business of the company


  • PhD in Computational Chemistry, Cheminformatics, Computer Science or a related technical field with 5+ years post-PhD experience in the pharmaceutical/biotechnology industry (or MS in one of these fields with 7+ years of related experience)
  • Familiarity with modern deep learning architectures including CNN, RNN, Transformer, GCNN and MPNN, and machine learning paradigms such as generative models, GAN, and active learning
  • Experience with deep learning platforms such as Pytorch, Tensorflow, or Keras
  • Strong programming skills in Python and experience with data science stack including numpy, pandas, scikit-learn, and other related scientific libraries
  • Ability to visualize and effectively convey results to multidisciplinary audiences
  • Strong analytical and problem solving skills
  • Published research on deep learning methodologies and applications
  • Excellent written and oral communication skills, including an ability to explain complex ideas to non-specialists

Desired Qualifications

  • Experience with structural-based modeling and molecular dynamics
  • Experience applying QSAR and machine learning models to drug discovery
  • Experience with small molecule chemistry toolkits like RDKit and OEChem

At TandemAI, we are committed to building a world-class team whose culture is founded on collaboration, intellectual curiosity, trust, and respect. We firmly believe that our exceptional staff will be the key to our success and are committed to high standards and rigorous science. Because of this, we are prepared to offer a competitive salary, stock options, and a wide range of benefits that include healthcare, a 401k, pre-tax commuter benefits, and a flexible work schedule.

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