Cellarity: Principal Scientist, Computational Chemistry Join to apply for the Cellarity: Principal Scientist, Computational Chemistry role at Cellarity What this position is all about: We seek a Machine Learning Principal Scientist to build, implement and apply ML models to drive Hits to Leads and Leads to Development Candidates and accelerate drug discovery using novel datasets. This role involves hands‑on development of Generative AI Chemistry models as well as their implementation into internal chemoinformatics and molecular design platform enabling their application on drug discovery programs. The work requires strong expertise in deep learning and chemoinformatics and will collaborate closely with researchers in medicinal chemistry, biology and omics technology. What you would be responsible for: Develop methods to improve workflow from predicted hits to leads using transcriptomics, published SAR and phenotypic data and utilize the data to deconvolute target(s) of leads. Develop Deep Generative models for small molecule design, reinforcement learning for molecular optimization, synthesizability assessment, retrosynthetic planning and fast ligand‑based scoring methods. Develop generative AI based small molecule drug discovery platform to generate novel synthesizable ideas (molecules / R groups / scaffolds / linkers) with predefined properties. Develop methods for easy visualization and selection of top ideas from large number of generated ideas. Integrate the generative platform into existing cheminformatics and modeling infrastructure to streamline molecular design processes. Benchmark deep learning‑based models (e.g., AlphaFold2, Chai‑1, DiffDock, Boltz‑2, ProtoBind‑Diff) on small molecule internal projects to evaluate performance and applicability. Collaborate with interdisciplinary scientists from biology, chemistry, and technology teams to translate research questions into cutting‑edge ML solutions. Communicate technical concepts clearly to diverse scientific audiences. Contribute to strategic roadmap planning and technical decisions. What experiences will you need: PhD in Computational Chemistry, Computer Science, or related field with 5+ years of relevant Machine Learning research or industry experience. Accomplished MS degree candidates will also be considered. Strong foundation in statistics, deep learning and generative AI. Demonstrated ability to develop novel machine learning methods and to apply problem‑solving skills to complex issues. Advanced programming skills. Expertise with at least one modern machine learning framework (PyTorch, TensorFlow, Keras). Experience with cheminformatics toolkits. What sets you apart: Experience in efficiently training and fine‑tuning foundation models. Experience with cloud computing (AWS/GCP). Experience with self‑supervised learning, contrastive learning, domain adaptation and/or reinforcement learning. Knowledge of ML algorithms. Ability to work in a fast‑paced, multidisciplinary team environment in a matrix organization. Company Summary: Cellarity’s mission is to fundamentally redesign the way drugs are created for the sake of bringing new hope to patients. By shifting the focus from a single target to the underlying cellular dysfunction, we unravel the complexity of disease biology and create medicines that were never before possible. The Cellarity platform allows us to uncover new biology in diseases even in the absence of known causal targets. Cellarity is a privately held, clinical‑phase drug discovery startup using AI and single‑cell omics to develop life‑changing medicines that are unreachable by traditional methods of drug discovery. Seniority level Mid‑Senior level Employment type Full‑time Job function Science Biotechnology Research and Research Services Referrals increase your chances of interviewing at Cellarity by 2x. Cellarity is committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status. #J-18808-Ljbffr Cellarity
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