CADD/ApplicationScientist

WHY ACHIRA At Achira, you will join a team of scientists, ML researchers, and engineers working together to move beyond the beaten path in drug discovery. We are developing physics-grounded models for molecular simulation that can make the chemical and biological systems behind drug discovery more learnable, predictable, and designable. You will be part of the journey from our first protein-ligand applications in potency and lead optimization toward a broader vision: bringing more of the wet lab in silico, from selectivity and ADMET to eventual de novo molecular design. You will work at the frontier of AI x chemistry in a well-funded, talent-dense organization that values rigor, speed, execution, ownership, and the shared urgency required to turn ambitious models into real scientific tools. ABOUT THE ROLE We are looking for CADD / Application Scientists who want to help define the next generation of computational drug discovery tools, not just operate the current one. You will be a scientific design partner for our model and training teams, bringing real discovery program experience into what we train on, what model behaviors matter, and which applications are worth building toward. As the models mature, you will also help bring these tools to pharma and biotech partners, shaping collaborations around problems where better molecular simulation could change real program decisions. WHAT YOU’LL DO - Shape training data strategy for our models: identify which experimental, structural, partner-accessible, and synthetic data sources are likely to improve affinity prediction, selectivity, generalization, and downstream drug discovery utility. - Own data and structure curation for high-value protein-ligand systems end-to-end: connect affinity measurements to assay context, prepare structures, assign protein and ligand states, review or generate poses, and label assumptions and uncertainty. - Work with model and training teams to interpret model successes and failures, separ