Job Summary (Primary function)
The ideal candidate will have extensive experience in computational methods, with a particular focus on cutting-edge machine learning approaches applied to chemical and biological data. Key responsibilities include developing, optimizing, validating, and deploying innovative ML methods for generative molecular design while creating effective ranking strategies based on retrosynthetic accessibility and bioactivity predictions. The role involves identifying and implementing AI/ML solutions to accelerate the drug discovery process.
Essential Functions of the Job (Key responsibilities)
Develop, optimize, validate, and deploy innovative ML methods for generative molecular design
Develop cheminformatics approaches to help lead optimization and hit identification workflows
Maintain internal ML models for QSAR predictions
with colleagues to develop and deploy solutions to accelerate drug discovery
Qualifications (Minimal acceptable level of education, work experience, and competency)
- BS, MS, or PhD in Chemistry/Computer Science/Machine Learning/ Cheminformatics/Chemical Engineering or related education with typically 10+ years (BS), 8+ years (MS), or 0-3+ years (PhD) and experience developing machine learning models related to chemical and biological data.
- Proven expertise in AI/ML-enabled molecular generation and QSAR predictions
- Strong publication record in cheminformatics
- Familiarity with modern deep learning architectures including GNN, CNN, RNN, Transformers, GCNN and MPNN, and machine learning paradigms such as generative models, GAN, and active learning
- Hands-on-experience with deep learning platforms such as Pytorch, TensorFlow, or Keras
- Proficient in Python programming, with experience in data science stack (Numpy, Pandas, Scikit-learn, and other related scientific libraries
- Ability to implement, debug, and maintain computational tools in common programming languages (Python) and proficiency with cloud computing capabilities are preferred
- Result oriented personality with excellent analytical skills, capable of independently developing solutions
- Excellent ability to communicate clearly and concisely with colleagues and collaborators including an ability to explain complex ideas to non-specialists
- Excellent verbal and written communication skills.
Disclaimer: The above statements are intended to describe the general nature and level of work performed by employees assigned to this job. They are not intended to be an exhaustive list of all duties, responsibilities, and qualifications. Management reserves the right to change or modify such duties as required.
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