Machine Learning Scientist
Shanghai, Beijing, Shenzhen Who We Are Looking For
NYB is seeking a talented Machine Learning Scientist with a PhD or postdoctoral experience—ideally in
computational biology, bioinformatics, or a related field. You’re a proactive, research‑oriented scientist
passionate about applying deep learning and advanced modeling techniques to solve complex biological
challenges and drive drug discovery innovation.
Roles and Responsibilities
As a Machine Learning Scientist, your primary responsibilities will include:
● Design and maintain end‑to‑end data pipelines to ingest, clean, augment, and version large‑scale
molecular and phenotypic datasets.
● Automate high‑throughput docking simulations; extract, featurize, and curate docking poses and
affinity scores for downstream modeling.
● Research, prototype, and productionize graph neural network and transformer‑based models for
molecular property prediction, lead optimization, and virtual screening.
● Develop and integrate semi‑supervised learning and active‑learning workflows to maximize
insight from limited experimental labels.
● Establish evaluation frameworks and benchmarks; analyze performance metrics (e.g., ROC‑AUC,
enrichment factors) and iterate on model architectures to improve accuracy and robustness.
● Collaborate closely with chemists, biologists, and software engineers to integrate ML solutions
into NYB’s discovery platform, ensuring reproducibility, scalability (distributed/GPU training), and
maintainable codebases.
● Communicate results and methodologies in team meetings, internal reports, and through external
publications or conference presentations.
