Computational Biology & Bioinformatics Expert (PhD)

Remolity, Inc.; United States; Remote; USD 90,000 - 130,000; Full time

Job summary

Remolity, Inc. seeks a highly skilled scientist to train next-generation AI systems through advanced computational chemistry workflows.

You will design and critique workflows, optimize simulations, and analyze data across molecular dynamics and quantum chemistry projects to drive reliable AI benchmarking. You will communicate findings clearly to both technical and non-technical stakeholders and document methodologies for knowledge transfer across teams.

Qualifications

• PhD in chemistry or closely related field, or equivalent industry/research experience.
• English: professional written and spoken (C1 or higher).
• Deep expertise with computational chemistry methods and simulation-heavy environments.
• Proficiency with Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit or OpenBabel.
• Strong scientific programming and analytical workflow experience, especially in Python.
• Excellent quantitative and analytical reasoning; clear documentation of concepts.
• Track record of rigorous problem-solving in complex chemistry domains.

Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows for AI benchmarking.
• Provide expert insights on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and software configurations for accuracy and reproducibility.
• Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects; offer actionable recommendations.
• Leverage domain knowledge to guide development and validation of chemistry-related AI models and tools.
• Communicate complex scientific concepts clearly to technical and non-technical collaborators.
• Document findings, methodologies, and best practices to ensure knowledge transfer across the team.

Skills

Python

Analytical workflow

Written & verbal comms

Drug discovery background

AI/ML chemistry workflows

Open-source software contributions

Retrosynthesis knowledge

Spectroscopy analysis

Reaction prediction

Education

PhD in chemistry or related field

Tools

Gaussian

ORCA

Psi4

NWChem

GROMACS

LAMMPS

AMBER

RDKit

OpenBabel

Job description

In this role, you'll apply your expertise to help train next-generation AI systems. Your work will shape how models learn, reason, and perform through high-quality, real-world input.

Responsibilities

• Design, evaluate, and critique advanced computational chemistry workflows to support AI benchmarking initiatives.
• Provide expert-level insights on molecular simulations, electronic structure methods, and cheminformatics pipelines.
• Assess and optimize simulation parameters and scientific software configurations for accuracy and reproducibility.
• Analyze data from molecular dynamics, quantum chemistry, and drug discovery projects, providing actionable recommendations.
• Leverage domain knowledge to guide the development and validation of chemistry-related AI models and tools.
• Communicate complex scientific concepts clearly, both in writing and verbally, to technical and non-technical collaborators.
• Document findings, methodologies, and best practices to ensure knowledge transfer across the customer’s team.

Requirements

• PhD in chemistry, computational chemistry, or closely related field, or equivalent industry/research experience.
• Professional written and spoken English (C1 or higher)
• Deep expertise with computational chemistry methods and simulation-heavy environments is desirable.
• Proficiency with industry-standard tools such as Gaussian, ORCA, Psi4, NWChem, GROMACS, LAMMPS, AMBER, RDKit, or OpenBabel would be ideal.
• Strong scientific programming and analytical workflow experience, especially using Python.
• Excellent quantitative, analytical, and scientific reasoning skills.
• Outstanding written and verbal communication abilities, with the ability to clearly document and explain technical concepts.
• Track record of rigorous scientific problem-solving in complex chemistry domains.

Preferred Qualifications

• Experience with AI/ML-assisted chemistry workflows or benchmarking.
• Peer-reviewed publications, patents, or contributions to open-source scientific software.
• Background in drug discovery, spectroscopy analysis, or reaction prediction/retrosynthesis.