Research Scientist, Molecular AI

Role: Research Scientist specializing in AI-driven drug discovery, focusing on structure-guided small-molecule design at Takeda. Responsibilities: develop and refine deep learning models for molecular structure prediction, protein–ligand interactions, and generative design; implement benchmarking pipelines; collaborate with multidisciplinary teams to integrate models into drug discovery workflows; analyze structural and sequence data to generate insights; communicate findings through publications and talks. Requirements: Ph.D. in Computational Biology, Biophysics, Chemistry, or related field; extensive experience with ML model development, training, and validation in molecular modeling, including familiarity with AlphaFold2/3, RoseTTAFold, or similar systems; proficiency in Python, PyTorch, or JAX; strong scientific rigor and communication skills. Preferred: postdoctoral or industry experience in structure prediction or drug design; knowledge of affinity prediction; publications in relevant venues; experience deploying ML on cloud/HPC; familiarity with agentic coding tools. High-Value: computational chemistry, structural biology, AI/ML, small-molecule drug design, structural prediction. Location: Boston, MA; full-time, on-site.