Manager AI ML

Topia Life Sciences; Ahmedabad District; On-site; INR 300,000 - 600,000; Full time

Job summary

Topia Life Sciences is seeking a high-caliber Manager to lead AI/DL/ML efforts in drug discovery. You will guide deep learning and computational chemistry initiatives, integrating AI solutions across discovery pipelines.

A combination of technical leadership and strategic vision will drive innovation in pharmaceutical R&D. Responsibilities include mentoring AI scientists, collaborating with chemists and clinicians, and advancing AI-driven workflows with reproducibility and regulatory awareness.

Qualifications

• PhD in Computer Science, Computational Chemistry, Cheminformatics, Bioinformatics, or related field.
• 10+ years in AI/ML for drug discovery or computational chemistry; 2–3 years in leadership.
• Proven DL experience (transformers, GNNs, generative models) applied to drug discovery.
• Experience with drug design platforms and cheminformatics toolkits.

Responsibilities

• Lead AI scientists, computational chemists, and data engineers; define research strategy and milestones.
• Collaborate with medicinal chemists, biologists, and clinicians to integrate AI into discovery pipelines.
• Oversee data management, reproducibility, and regulatory compliance in AI workflows.
• Drive publications, patents, and IP in AI-driven drug discovery.

Skills

Leadership

Strategic thinking

Mentoring

Communication

Cross-disciplinary collaboration

Project management

Team building

Education

PhD in Computer Science, Computational Chemistry, Cheminformatics, Bioinformatics, or related field

Tools

PyTorch

TensorFlow

Scikit-learn

DeepChem

RDKit

OpenEye

Schrodinger

MOE

Job description

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 proteinligand 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.