Job Overview
Location
Remote - US
Job Type
Full-time
Category
Data Science
Date Posted
April 3, 2026
Full Job Description
đź“‹ Description
- • As a Machine Learning Scientist at Iambic Therapeutics, you will advance the frontier of AI-driven drug discovery by developing transformer-based diffusion models that predict biomolecular structures from tokenized representations, directly accelerating the identification of novel therapeutics for unmet patient needs.
- • Your work will bridge cutting-edge generative modeling with structural biology, enabling the design of next-generation AI systems like NeuralPLexer and Enchant that power Iambic’s platform to deliver drug candidates to clinical trials with unprecedented speed and precision.
- • Day to day, you will design, implement, and train discrete and continuous diffusion models over tokenized 3D molecular and protein structures, pushing the boundaries of generative AI in scientific domains.
- • You will develop and refine structure tokenizers using vector-quantized and learned discrete representations, creating efficient encodings that capture complex geometric and chemical properties of biomolecules.
- • You will build and maintain scalable data processing pipelines for large-scale structural biology datasets, ensuring high-quality, reproducible inputs for model training across diverse protein-ligand systems.
- • You will train and optimize models on multi-GPU clusters using PyTorch, managing distributed training jobs, monitoring performance, and debugging infrastructure issues with Docker, CUDA, and Kubernetes.
- • You will establish rigorous benchmarking protocols, validating model outputs against internal discovery metrics and external benchmarks (e.g., PDB, CASP) to ensure scientific relevance and robustness.
- • You will collaborate closely with computational chemists, drug discovery scientists, and ML engineers to integrate models into active workflows, translating AI predictions into testable hypotheses for wet-lab validation.
- • You will communicate findings through internal tech talks, external conference presentations (e.g., NeurIPS, ICML, ISMB), and scientific publications, contributing to both Iambic’s IP and the broader ML4Science community.
- • At senior levels, you will mentor interns and junior researchers through code reviews, technical guidance, and best practices in reproducible ML, fostering a culture of technical excellence and knowledge sharing.
- • You will join a mission-driven, interdisciplinary team of AI experts and veteran drug hunters in a remote-first (US/UK) environment with optional on-site hubs in Boston and Bristol, united by the goal of delivering better medicines through AI innovation.
- • In this role, you will gain deep expertise in applying advanced generative AI to real-world scientific challenges, publish impactful research, and see your models directly influence the design of drug candidates progressing toward human clinical trials—offering rare impact at the intersection of ML and human health.
🎯 Requirements
- • PhD in machine learning, computer science, computational chemistry, physics, or a related computational STEM field, or equivalent industry experience demonstrating comparable depth in ML and scientific domains.
- • Strong Python and PyTorch proficiency, including end-to-end implementation, training, and debugging of deep learning models for scientific applications.
- • Demonstrated experience in one or more of: 3D atomistic/molecular modeling, vector quantization and learned discrete representations, or diffusion/flow-matching generative models in continuous spaces.
- • Solid engineering practices: reproducible experimentation, clean code, unit testing, and performance-aware debugging in ML workflows.
- • Comfort with modern ML infrastructure: Docker, CUDA, Kubernetes, and experiment tracking tools (e.g., Weights & Biases, MLflow).
🏖️ Benefits
- • Industry-leading competitive pay with performance-based bonuses and equity participation in a fast-growing clinical-stage biotech.
- • Company-paid comprehensive healthcare plans (medical, dental, vision), flexible spending accounts (FSA/HSA), and voluntary life insurance.
- • 401(k) retirement plan with company matching to support long-term financial wellness.
- • Uncapped vacation policy encouraging rest, recovery, and sustainable high performance.
- • Access to a brand-new state-of-the-art facility in San Diego with onsite gym, dining, and wellness amenities (for those choosing on-site work).
- • Remote-first culture with flexibility to work from anywhere in the US or UK, with optional hubs in Boston and Bristol for collaboration.
Skills & Technologies
About Iambic Therapeutics, Inc.
Iambic Therapeutics is a biotechnology company leveraging a cutting-edge, AI-driven platform to revolutionize drug discovery and develop superior medicines. Utilizing physics-based AI algorithms and high-throughput experimental processes, Iambic addresses challenging design problems to generate optimized drug candidates and explore novel mechanisms of action. Their platform-driven pipeline focuses on first-in-class and best-in-class programs, including a HER2 program already in Phase 1 clinical studies, aimed at unlocking the potential of known targets and transforming undruggable targets into breakthrough treatments for patients with unmet medical needs. This innovative approach enables them to deliver differentiated clinical candidates at an accelerated pace, supported by over $100 million raised in an oversubscribed financing round to advance their portfolio.
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