AI-Driven Drug Discovery Innovator

6 days ago

Pushkar, Rajasthan, India beBeeExpert Full time ₹ 2,00,00,000 - ₹ 2,50,00,000

AI-Driven Drug Discovery Expert

We're on a mission to revolutionize the field of drug discovery by harnessing the power of artificial intelligence. Our team is developing an AI-driven engine that combines cutting-edge technologies such as AlphaFold/OpenFold, generative molecular design, and reinforcement learning agents to navigate the vast possibilities in small-molecule chemical space.

Main Responsibilities:

  • Design and implement deep learning architectures for pocket-conditioned molecular generation (e.g., Pocket2Mol, SE(3)-equivariant GNNs, 3D diffusion models).
  • Fine-tune AlphaFold/OpenFold and related structure models for project-specific targets, using techniques like DiffDock, EquiBind, and custom SE(3)-transformers.
  • Develop and maintain scoring functions for binding affinity, selectivity, ADMET, and synthetic accessibility, using multi-objective reinforcement learning for compound optimization (potency, ADMET, novelty).
  • Maintain MLOps pipelines for dataset versioning, model deployment, and experiment tracking, and collaborate with colleagues to translate medicinal chemistry insights into model constraints.

Qualifications:

  • Ph.D. or M.Sc. in Computer Science, Machine Learning, Computational Chemistry, Bioinformatics, or related discipline.
  • Hands-on experience in deep learning model development, ideally in a scientific or molecular domain, with strong expertise in generative modeling (transformers, diffusion models, graph neural networks), and proficiency in programming skills in Python with frameworks like PyTorch or TensorFlow.

Prior Experience:

  • Prior work on protein structure prediction, ligand docking, or molecular property prediction.
  • Familiarity with cheminformatics toolkits (RDKit, Open Babel).

Benefits:

  • Collaborate with experts in machine learning and medicinal chemistry to develop innovative AI solutions.
  • Contribute to the development of a proprietary agentic search system designed to explore the chemical universe faster and smarter than competitors.

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