Molecular Informatics Specialist

Mid to Senior (PhD or equivalent industry experience)About the RoleWe are seeking a technically strong and chemistry-aware Cheminformatics Scientist to join our team focused on reaction prediction, retrosynthesis, and condition optimization. Youll work on projects that blend domain-specific chemistry knowledge with cutting-edge machine learning—powering the future of autonomous synthesis, self-driving labs, and intelligent reaction planning. Responsibilities

• Structure reaction datasets (ELNs, Reaxys, USPTO, etc.) for ML training and modeling pipelines
• Develop and iterate on reaction prediction models (forward reaction, retrosynthesis - single and multi-step)
• Build and benchmark algorithms for reaction condition recommendation, including yield/selectivity/ procedure modeling
• Implement and test template-based and template-free approaches using reaction SMARTS, graph methods, or transformers
• Lead or contribute to the design of closed-loop optimization frameworks.
• Collaborate across teams to productionize models and integrate them into cheminformatics platforms
• Present model results, design tradeoffs, and insights to stakeholders across technical and business functions
• Remain current with recent literature and tools.

Required Qualifications

• PhD in Chemistry, Cheminformatics, Computational Chemistry, Machine Learning, or a related discipline
• Strong grasp of organic chemistry, including mechanisms, synthesis strategies, and retrosynthetic logic
• Proven experience with reaction prediction tools like ASKCOS, IBM RXN, AiZynthFinder, or similar
• Proficiency with cheminformatics libraries:

RDKit, Indigo, Open Babel, CDK (Chemistry Development Kit), and related chemical informatics tooling

• Hands-on ML experience in Python using tools like scikit-learn, PyTorch, TensorFlow, or equivalents
• Exposure to or implementation of reaction classification, yield regression, or performance optimization models
• Demonstrated experience with data ingestion, cleaning, and annotation across chemical data formats (JSON, XML, etc.)
• Familiarity with SQL and NoSQL databases such as MySQL and MongoDB
• Understanding of Bayesian optimization, active learning, or autonomous experimentation Bonus Qualifications
• Experience integrating ML workflows into robotic chemistry platforms or self-driving lab setups
• Contributions to open-source projects (e. G., RDKit, ASKCOS, reaction optimization frameworks)
• Experience working with transformers, GNNs, or sequence-to-sequence models for reaction prediction
• Familiarity with cloud deployment (AWS/GCP) and containerized environments (Docker/Kubernetes)
• Experience deploying models into production environments or chemistry SaaS platforms#MLEngineerjobs #chemicalinfomaticsscientistjobs #scientistjobs #ITengineerjobs #remotejobs #ITremotejobs

Information :

• Company : Alliance Recruitment Agency
• Position : Molecular Informatics Specialist
• Location : Karnātaka
• Country : IN