Senior ML Scientist — AI-Driven Drug Discovery

Ten63 Therapeutics; Durham (NC); On-site; USD 180,000 - 260,000; Full time

Benefits offered by this job

Equity

Annual bonus

401K matching

Comprehensive health insurance

Cutting-edge computational resources

Job summary

Ten63 Therapeutics is seeking a Senior ML Scientist to join a cross-disciplinary team spanning computational chemistry, software engineering, and drug development. You will design and train advanced deep learning models powering the BEYOND platform, and lead model development for computational chemistry workflows in production environments.

Required are a PhD in a relevant field, 4+ years of ML deployment experience, expert Python, and proficiency with PyTorch/TensorFlow/JAX alongside

Qualifications

• PhD in Computational Chemistry, Chemical Engineering, Chemistry, CS with chemistry focus, or related field, or equivalent industry experience.
• 4+ years of professional experience developing and deploying ML models in production environments.
• Expert-level Python programming with ability to build complex scientific software systems.
• Expertise in deep learning and multiple neural network architectures (CNNs, RNNs, Transformers, Diffusion, GANs).

Responsibilities

• Design, implement, and train deep learning models for drug-design applications using transformers, diffusion networks, GANs, flow networks, etc.
• Lead large-scale model training efforts on multi-GPU clusters with long-running experiments.
• Couple physics-based simulations with learned models for structure-based drug design.
• Prototype and develop methods for applying models in drug design workflows.
• Design datasets, splits, benchmarks reflecting real prospective use across proteins, small molecules, descriptors, and trajectories.
• Ensure validation reflects prospective use and uncertainty calibration; communicate when not to trust models.
• Collaborate with chemists and engineers to translate scientific requirements into ML solutions.
• Mentor scientists and contribute to technical strategy; ensure reproducibility and documentation.
• Stay current with literature and publish or present work when appropriate.

Skills

Python programming

Deep learning

GPU training

Cheminformatics

Communication skills

Education

PhD in Computational Chemistry/related field

Tools

PyTorch

TensorFlow

JAX

RDKit

OpenMM

Job description

Ten63 Therapeutics is seeking a Senior ML Scientist to join a cross-disciplinary team spanning computational chemistry, software engineering, and drug development. You will design and train advanced deep learning models powering the BEYOND platform, and lead model development for computational chemistry workflows in production environments.

Required are a PhD in a relevant field, 4+ years of ML deployment experience, expert Python, and proficiency with PyTorch/TensorFlow/JAX alongside