Senior AI Drug Research and Development Scientist/AI Drug Research and Development Scientist

ComMedX is looking for an Artificial Intelligence (AI) scientists with a strong cheminformatics background. You will be designing and developing cheminformatics algorithms, analyzing massive datasets, and conducting early-stage drug discovery.


• Develop high-performance machine learning-based algorithms to assist chemists doing retrosynthesis for small molecules.
• Collect compounds building block information, and develop graph-convolutional neural networks or recurrent neural networks to predict the main reaction product and other possible products.
• Training different deep learning algorithms on large numbers of molecules, such as the ZINC database and the ChEMBL database, to generate new molecules by sampling the learned statistical distribution.
• Predict the molecular properties (such as bioactivity, toxicity, solubility, absorption, distribution, metabolism and excretion) using machine learning algorithms.
• Develop new small molecule 3D structure generation and conformation elaboration algorithms.


• M.Sc/Ph.D. degree in Computational Chemistry, Organic chemistry, statistics, Cheminformatics, Bioinformatics or a related discipline. The candidates from the top universities or industries worldwide are preferred
• 3+ years’ experience in Artificial Intelligence (AI)
• Strong written and communication skills in English
• Strong coding skills in at least one high-level programming language (Python, R, Java, C++, etc)
•Ability to work with independence and drive in a startup environment


• Experience in implementing and applying machine learning algorithms in drug discovery projects.
• The experience of 1-3 years in lead optimization at a pharmaceutical company is preferred.
• Understanding the fundamentals of biomolecular interactions.
• Molecular modeling experience is a plus.
• Experience with Chinese or other language (except English) is preferred.
• Experience with cloud computing environments (AWS) .

Compensation & benefits

• Competitive salary, commensurate with experience
• Stock compensation plan – you’ll be a ComMedX co-owner
• Health, dental, and vision benefits
• Funding for professional development and conference attendance
• Flexible work schedule
• Rental allowance

If you are interested, please send your resume, brief research background introduction and the contact information of the two referees. Email:。