Molecular Design & Drug Discovery AI/ML Scientist

Marlabs Inc.; United States; Presencial; USD 90 000 - 150 000; Tempo integral

Resumo da oferta

Marlabs Inc. seeks a Computational Chemistry & AI/ML Scientist to advance molecular design, property prediction, and drug discovery using AI, ML, and cheminformatics.

You will collaborate with multidisciplinary teams to deploy models, simulations, and platforms that accelerate lead optimization and predictive modeling in a global pharma-relevant context. The role demands deep computational chemistry expertise, hands-on experience with AI/ML frameworks, and a track record of integrating molecular

Qualificações

• Ph.D. required in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or related field; 1–3 years of industry/academic research in computational chemistry, AI/ML or molecular modeling.
• Strong expertise in deep learning frameworks and AI/ML including PyTorch, JAX, graph neural networks, transformers, generative models, and geometric deep learning for molecular applications.
• Hands-on experience deploying AI/ML models for molecular property prediction, molecular generation, lead optimization, drug discovery, or related scientific work.
• Strong computational chemistry background including molecular modeling, dynamics simulations, quantum chemistry; experience with Schrödinger Suite, MOE, AMBER, GROMACS, NAMD, PyMOL, or VMD.
• Proficiency in Python and scientific ecosystems (RDKit, Scikit-learn, Pandas, NumPy); Linux-based HPC environments.
• Excellent analytical and scientific communication skills; ability to work independently and cross-functionally.
• Preferred: experience in pharmaceutical, biotechnology, or life sciences research environments.

Responsabilidades

• Design, develop, and deploy AI/ML models, including graph neural networks, transformers, generative models, and Bayesian optimization for molecular design and property prediction.
• Apply computational chemistry methods such as molecular modeling, dynamics, quantum chemistry, and structure-based modeling to support research.
• Build and optimize generative AI workflows for de novo molecular design, scaffold hopping, lead optimization, and multi-parameter optimization.
• Develop and maintain cheminformatics pipelines, molecular datasets, and model validation frameworks using Python and ML libraries.
• Collaborate with scientific, computational, and data teams to evaluate model performance, derive insights, and support drug discovery decisions.
• Deploy scalable AI and chem/ML workflows in cloud/HPC environments and drive continuous improvement of modeling capabilities.

Conhecimentos

Graph neural networks

Transformers

Generative AI models

Molecular property prediction

Molecular design

Molecular dynamics

Quantum chemistry

Python

PyTorch

JAX

Cloud / HPC workflows

Formação académica

Ph.D. in Computational Chemistry, Cheminformatics, Chemistry, Computer Science, Data Science, or related field

Ferramentas

Schrödinger Suite

MOE

AMBER

GROMACS

NAMD

PyMOL

VMD

RDKit

Scikit-learn

Pandas

NumPy

TensorFlow

PyTorch

Linux HPC

Descrição da oferta de emprego

Marlabs Inc. seeks a Computational Chemistry & AI/ML Scientist to advance molecular design, property prediction, and drug discovery using AI, ML, and cheminformatics.

You will collaborate with multidisciplinary teams to deploy models, simulations, and platforms that accelerate lead optimization and predictive modeling in a global pharma-relevant context. The role demands deep computational chemistry expertise, hands-on experience with AI/ML frameworks, and a track record of integrating molecular