Manager – AI/ML (Machine Learning, Deep Learning and Computational Chemistry)

Manager – AI/ML (Machine Learning, Deep Learning and Computational Chemistry)

Experience – 10+ Years

Position Overview

We are seeking a highly skilled and motivated Manager with expertise in AI/DL/ML, AI-driven drug discovery, deep learning, and computational chemistry to lead a cross-disciplinary research team. The successful candidate will guide the design, development, and application of advanced AI/ML models for accelerating drug discovery, molecular design, and therapeutic development. This role requires both technical leadership and strategic vision to drive innovation in pharmaceutical R&D.

Key Responsibilities

• Leadership & Strategy
• Lead, mentor, and grow a team of AI scientists, computational chemists, and data engineers.
• Define research strategy and align project milestones with organizational drug discovery goals.
• Collaborate with medicinal chemists, biologists, and clinicians to integrate AI solutions into discovery pipelines.
• Research & Development
• Develop and apply cutting-edge deep learning models (e.g., graph neural networks, generative models, foundation models) for molecular property prediction, de novo drug design, and protein–ligand interactions.
• Utilize computational chemistry techniques (docking, molecular dynamics, QSAR, free energy perturbation, ADME/Tox modeling) to validate AI predictions.
• Design workflows combining AI + physics-based methods to accelerate candidate selection.
• Stay current with advancements in AI for drug discovery, cheminformatics, and molecular simulations.
• Collaboration & Communication
• Act as a bridge between computational and experimental teams to ensure smooth translation of AI insights into laboratory validation.
• Collaborate with external partners, academic institutions, and consortia.
• Present findings and strategy updates to leadership, stakeholders, and scientific committees.
• Operational Excellence
• Oversee data management, curation, and integration from chemical, biological, and clinical sources.
• Ensure reproducibility, scalability, and regulatory compliance in AI-driven workflows.
• Drive publications, patents, and intellectual property creation in the AI drug discovery space.

Qualifications

• Education: PhD in Computer Science, Computational Chemistry, Cheminformatics, Bioinformatics, or related field.
• Experience:
• 10+ years of experience in AI/ML for drug discovery or computational chemistry, including at least 2–3 years in a leadership role.
• Strong track record of applying deep learning models (transformers, GNNs, generative models) to drug discovery problems.
• Experience with drug design platforms, cheminformatics toolkits (RDKit, OpenEye, Schrodinger, MOE), and molecular simulation software.
• Proven ability to manage multi-disciplinary teams and deliver on complex R&D projects.
• Technical Skills:
• Expertise in Python, PyTorch/TensorFlow, Scikit-learn, DeepChem.
• Strong background in computational chemistry methods and molecular modeling.
• Knowledge of cloud computing (AWS, GCP, Azure) and high-performance computing environments.
• Soft Skills:
• Strong leadership, project management, and mentoring abilities.
• Excellent communication and collaboration skills.
• Strategic mindset with a passion for innovation in healthcare.

Preferred Attributes

• Prior experience in pharma, biotech, or AI-driven drug discovery startups.
• Publications/patents in AI drug discovery, deep learning in chemistry/biology, or computational drug design.
• Understanding of regulatory and translational challenges in AI-enabled therapeutics.