AI Chemistry Leader

Job Summary Looking for a role that challenges you while making an impact on products people use every day? We are seeking a highly skilled AI Chemist & Computational Chemistry Leader to drive the design of next-generation fragrance molecules using advanced AI and data-driven approaches. In this role, you will translate discovery strategies into high-value molecular candidates, leveraging computational design, predictive modeling, and external AI partnerships. You will be a key driver of our molecule discovery engine, accelerating the identification of differentiated, scalable, and commercially impactful ingredients. IFF is a global leader in flavors, fragrances, food ingredients and health & biosciences, we deliver sustainable innovations that elevate everyday products. Scent: Harnessing the full emotional power of scent, driven by pioneering creativity, science, consumer expertise and a mindful approach to fragrance design.​ The role is based in Shanghai (agile role), China. Be part of a motivated, passionate, and open-minded team where together we can achieve greatness and make a real impact. Your potential is our inspiration. Where You’ll Make a Difference In this role, you will play a critical role in transforming how molecules are designed by embedding AI at the core of discovery. You will lead the translation of strategic targets into molecular hypotheses, guiding virtual library design, screening, and iterative optimization to unlock high-value candidates. Through this, you will help build a scalable, differentiated discovery capability that continuously expands IFF’s innovation potential. Key Responsibilities & Accountabilities Integrate and orchestrate external AI-driven discovery outputs into internal workflows, critically evaluating, refining, and prioritizing molecular candidates to ensure scientific robustness, quality, and alignment with discovery pipeline objectives. Act as the scientific engine of AI-driven discovery, translating strategic targets into molecular hypotheses, guiding virtual library design and screening, and iterative model refinement in close collaboration with external AI partners and internal teams. Bridge computational design with experimental v alidation and downstream development, partnering closely with synthetic, analytical, and biology teams to ensure efficient validation and progression of high-value candidates. What Makes You the Right Fit PhD in computational chemistry, cheminformatics, chemical physics, or related discipline, with deep expertise in molecular modeling, docking, and ligand-based design. 5+ years of experience in molecule discovery in industry, with demonstrated success in designing molecules that advance into execution and development pipelines. Proven expertise in: Structure-based and ligand-based modeling Olfactophore/pharmacophore development and virtual screening Physico-chemical property modeling and optimization Solid understanding of: Molecule - protein interactions (receptor biology) Structure - function relationships (affinity, selectivity, activity drivers) Hands-on experience with AI/ML approaches in chemistry, including generative models, predictive modeling, or data-driven design workflows, and ability to critically assess model performance and limitations. Demonstrated ability to design and guide large-scale molecular libraries and explore chemical space efficiently to generate high-value candidates. Strong scientific leadership and credibility, with the ability to operate as a peer to leading AI companies and influence external partners, while working effectively in highly interdisciplinary and fast-paced environments. How Would You Stand Out? Recognized expert in AI-driven molecular design, with the ability to translate advanced computational approaches into impactful molecule discovery outcomes. Strong scientific judgment and rigor, capable of critically assessing models, data quality, and generated molecules to drive robust decision-making. Proven track record of delivering high-value candidates, linking computational design to experimental validation and pipeline progression. Influential partner to external AI ecosystems, able to challenge, guide, and elevate collaborations with leading technology providers. Collaborative and impact-driven leader, thriving at the intersection of chemistry, AI, and biology to accelerate breakthrough innovation. Why Choose Us? You will have: Opportunities to learn, develop, and expand your expertise across regions Be exposed to global projects and participation in worldwide initiatives. Receive competitive compensation and benefits package, including performance incentives. We are a global leader in taste, scent, and nutrition, offering our customers a broader range of natural solutions and accelerating our growth strategy. At IFF, we believe that your uniqueness unleashes our potential. We value the diverse mosaic of the ethnicity, national origin, race, age, sex, or veteran status. We strive for an inclusive workplace that allows each of our colleagues to bring their authentic self to work regardless of their religion, gender identity & expression, sexual orientation, or disability. Visit IFF.com/careers/workplace-diversity-and-inclusion to learn more