Machine Learning Research Scientist/Engineer

Summary

Join Atomwise, a TechBio company revolutionizing drug discovery with AI/ML, as a Machine Learning Researcher. You will develop and implement deep learning models for molecular property prediction and drug design, collaborating with cross-functional teams. Your work will directly impact the development of AI-driven drug discovery platforms. This role requires a Ph.D. in a related field and hands-on experience with various machine learning techniques. Atomwise offers a competitive salary, stock options, platinum health benefits, 401k matching, flexible PTO, and more.

Requirements

• Ph.D. in Computer Science, Machine Learning, Computational Chemistry, Bioinformatics, or a related field
• Hands-on experience with graph neural networks, multi-task learning, active learning strategies, multi-objective optimization, and generative modeling, in particular their application to problems in small molecule drug discovery
• Proficiency in designing and implementing novel machine learning architectures in PyTorch
• Strong problem-solving and analytical skills, with a demonstrated ability to conduct independent research
• Experience with collaborative software engineering and developing high quality, maintainable code in a large codebase
• Demonstrable communication and collaboration skills

Responsibilities

• Develop and implement novel deep learning models for molecular property prediction, design and optimization, and virtual screening
• Design and execute experiments to evaluate the performance of generative models in generating chemically valid and biologically relevant molecules
• Collaborate with cross-functional teams of chemists, biologists, and software engineers to integrate ML models into drug discovery pipelines
• Conduct in-depth analyses of model outputs and performance metrics to identify areas for improvement
• Stay up-to-date with the latest advancements in machine learning and computational chemistry, and contribute to the scientific community through publications and presentations
• Contribute to the development of scalable and efficient machine learning infrastructure by productionizing research for at-scale use by drug discovery teams
• Explore and implement innovative techniques for multi-objective optimization, property prediction, and active learning within the context of generative modeling for drug design

Preferred Qualifications

• A strong publication record in relevant conferences and journals is highly desirable
• Experience with 3D generative modeling and knowledge of protein-ligand interactions is a plus
• Experience in optimizing models for large-scale training and inference is a plus
• Familiarity with cheminformatics tools and libraries (e.g., RDKit) is a plus

Benefits

• Competitive salary, commensurate with experience
• Stock compensation plan – you'll be an Atomwise co-owner
• Platinum health, dental, and vision benefits for you and your dependents
• 401(k) retirement plan with generous company match (up to 4%)
• Flexible paid time off (PTO), 13 paid holidays, and wellness breaks for employees to spend time with their loved ones and recharge
• Health Savings and Flexible Spending Account options to help save money on healthcare, daycare, and commuting
• Employee Assistance Program (EAP) and Pet Insurance
• Funding for professional development and conference attendance
• Flexible work schedule
• Generous paid parental leave