3D ML & Molecular Simulation Scientist

R&D Partners; California (MO); On-site; USD 190,000 - 200,000; Full time

Job summary

R&D Partners is seeking an ML & Molecular Simulation Scientist to develop and apply cutting-edge methods at the intersection of 3D molecular simulation and machine learning, shaping tomorrow's drug discovery programs.

You will build ML models from 3D structural data, integrate physics-based and ML approaches, run MD and enhanced sampling workflows, and collaborate with CADD and discovery scientists to accelerate lead optimization.

Qualifications

• PhD preferred in computer science, ML, chemical engineering, biophysics or physics.
• Strong background in 3D ML, geometric DL, and equivariant architectures for molecular data.
• Hands-on MD, enhanced sampling, and free energy methods with established tools.
• Familiarity with structure-based drug design workflows and related software.
• Proficiency in Python and scientific computing libraries; HPC scripting experience.
• Track record of publications, open-source contributions, or industry impact.
• Collaborative mindset and ability to work in fast-paced discovery projects.

Responsibilities

• Build and apply ML models informed by 3D structural data, including geometric DL and diffusion models.
• Integrate physics-based and ML-driven approaches to enhance accuracy and throughput.
• Develop and apply MD, enhanced sampling, and free energy calculations to support drug discovery.
• Improve generative AI and scoring capabilities for 3D methods and force fields.
• Collaborate with CADD and discovery scientists across the drug discovery pipeline.
• Stay current with geometric ML and computational drug design literature; communicate results clearly.

Skills

3D ML

Geometric DL

Graph neural networks

SE3/E3 networks

Diffusion models

Python

NumPy

MDAnalysis

HPC scripting

Collaborative

Education

PhD preferred in computer science / ML / chemical engineering / biophysics / physics

Tools

GROMACS

AMBER

OpenMM

NAMD

MOE

PyMOL

RDKit

MDAnalysis

Job description

R&D Partners is seeking an ML & Molecular Simulation Scientist to develop and apply cutting-edge methods at the intersection of 3D molecular simulation and machine learning, shaping tomorrow's drug discovery programs.

You will build ML models from 3D structural data, integrate physics-based and ML approaches, run MD and enhanced sampling workflows, and collaborate with CADD and discovery scientists to accelerate lead optimization.