Profile cover
J

AI Molecular Simulation Engineer

Axion Labs

Remote · $160k – $200k / year · Full-time · Posted 4 months ago

No longer accepting applications

This role is no longer accepting applications

Don't miss the next role like this

Create a free profile with your skills. We match you to new AI roles as they open, and companies hiring can contact you directly.

Create free profile, 2 minutes

Similar open roles you can apply to now:

See all open AI jobs

About the role

PyTorch, RDKit, and physics-informed neural networks are the backbone of what we build at Axion Labs. We develop ML models for molecular simulation — predicting binding affinities, conformational landscapes, and ADMET properties at scale. Our compute stack spans HPC clusters and cloud GPU infrastructure. In this role, you'll design graph neural network architectures for molecular representation, run large-scale training experiments, and collaborate directly with computational chemists to validate outputs. You'll also build the internal tooling that lets drug discovery scientists query predictions without touching raw model code. Every model you ship influences which compounds advance to preclinical evaluation. When your binding affinity predictor narrows a 10,000-compound library to 40 candidates, that is a direct contribution to a potential drug. We maintain strict reproducibility standards and expect all experiments to be fully logged and versioned.

Fully remote.

Responsibilities

  • Design and train graph neural networks for molecular property prediction
  • Collaborate with medicinal chemists to validate model outputs against experimental data
  • Build and maintain internal APIs for model inference
  • Run large-scale hyperparameter search experiments on GPU clusters
  • Own experiment tracking and reproducibility tooling

Requirements

  • 5+ years ML engineering experience
  • Strong Python and PyTorch skills
  • Familiarity with molecular representations (SMILES, graphs)
  • Experience with large-scale distributed training
  • Background in cheminformatics or computational biology is a plus

Benefits

  • Fully remote with async-first culture
  • Equity package in a Series B biotech
  • $5,000 annual compute credits for personal research
  • Health, dental, and vision insurance
  • 4 weeks PTO plus flexible holidays

Keep exploring related roles

Use these topic pages to discover more roles in the same hiring cluster.

Categories

AI & Machine Learning Engineers

Skills

python pytorch numpy tensorflow gcp

Related remote AI jobs

Nearby roles that share similar skills, categories, or hiring intent.

Browse all jobs

AI Researcher - Pre-training (f/m/d)

Aleph Alpha

Full-time

Research Engineer / Scientist, Pre-training

Anthropic

Full-time

Senior Security Engineer - Detection & Response

Lambda

Full-time Senior

Solutions Engineer, Canada

Glean

Full-time

AI Security Engineer Intern (Summer 2027)

Brainco

Full-time Intern

Software Engineer, Infrastructure

Niantic Spatial

Full-time

Job Type

Full-time

Level

Senior

Language

English

Salary Range

$160k – $200k / year

AI Expertise

AI & Machine Learning Engineers

Skills

python pytorch numpy tensorflow gcp

Ready to apply for this role?

Create a free talent account.

  • Find AI roles in one place
  • Get AI-matched job recommendations
  • Reply to companies that message you
  • Build your public AI talent profile
Create free account & apply Log in

This role is closed. Create your free profile to apply to similar open roles.

Don't miss the next one: get matched to new roles like this.

Create free profile