Impress employers and recruiters.
Choose from hundreds of resume examples.

Target Resume Now

About the Role

Lila Sciences is seeking a Computational Biophysics Scientist to ensure AI agents use biophysics tools correctly and reliably for drug discovery. This role involves defining how biophysics experiments are set up, parameterized, validated, and exposed as tools for automated scientific workflows, sitting at the intersection of computational biophysics, molecular simulation, and agentic platform design. The expectation is strong ownership of scientific logic, validation standards, and tool requirements for trustworthy automated biophysics, rather than heavy production software engineering.

Responsibilities

Define scientific requirements for agent-usable computational biophysics tools, including inputs, assumptions, and outputs.
Design and validate molecular simulation workflows for drug discovery, including MM/GBSA and free-energy perturbation methods.
Establish standards for system setup, force field selection, parameterization, equilibration, sampling, analysis, and quality control.
Build validated RBFE and ABFE workflows with automated checks for chemical-series compatibility and ligand-pose consistency.
Collaborate with research engineers to translate biophysics protocols into reliable tools, APIs, and guardrails for LLM agents.
Build validation benchmarks and acceptance criteria for molecular dynamics, binding free-energy, and related computational workflows.
Evaluate and integrate open-source molecular simulation and free-energy tools, such as OpenMM and OpenFE.
Identify and mitigate failure modes in simulation setup, parameterization, sampling, analysis, and interpretation.
Advise teams on the appropriate use, evidence support, and limitations of biophysics workflows.
Partner with ML teams to refine molecular simulation methods and parameters based on new experimental data.
Partner with research engineering and infrastructure teams to scale validated workflows across large GPU fleets.

Requirements

PhD or equivalent experience in computational biophysics, computational chemistry, chemical physics, biophysics, physics, chemistry, or a related field.
Deep hands-on experience with molecular dynamics simulation, MM/GBSA, and free-energy perturbation methods for RBFE and ABFE.
Practical experience with open-source molecular simulation and free-energy packages, with a strong preference for OpenMM and OpenFE.
Strong understanding of how to parameterize molecular systems and validate simulation setups.
Demonstrated history of modeling protein-ligand binding and interpreting results for scientific decision-making.
Ability to reason from biophysical first principles while building practical workflows.
Experience translating complex scientific methods into tooling requirements, review standards, and operational workflows.
Strong cross-functional communication skills and comfort working with computational scientists, ML researchers, research engineers, and drug discovery teams.

Skills

Computational Biophysics
Molecular Simulation
Agentic Platform Design
Statistical Mechanics
MM/GBSA
Free-Energy Perturbation Methods
Relative and Absolute Binding Free Energies (RBFE/ABFE)
OpenMM
OpenFE
Protein-Ligand Binding Modeling
Scientific Workflow Development
GPU Simulation Infrastructure
Distributed Scientific Computing
LLM Agents
Agentic Workflow Systems

Location

U.S.

Work Type

Full-time

Experience Level

PhD or equivalent experience

Education Level

Salary/Compensations

$140,800—$217,800 USD

Benefits

Competitive base compensation
Bonus potential
Generous early-stage equity
Medical coverage
Dental coverage
Vision coverage
Employer-paid life insurance
Employer-paid disability insurance
Flexible time off
Generous company-wide holidays
Paid parental leave
Educational assistance program
Commuter benefits
Bike share memberships
Company-subsidized lunch program

About the Company

Lila Sciences is building Scientific Superintelligence™ to solve humankind's greatest challenges.
We believe science is the most inspiring frontier for AI.
Rather than hard-coding expert knowledge into tools, LILA builds systems that can learn for themselves.
LILA combines advanced AI models with proprietary AI Science Factory™ instruments into an operating system for science that executes the entire scientific method autonomously, accelerating discovery at unprecedented speed, scale, and impact across medicine, materials, and energy.
Learn more at www.lila.ai.
Guided by our core values of truth, trust, curiosity, grit, and velocity, we move with startup speed while tackling problems of historic importance.

Equal Opportunity

Lila Sciences is committed to equal employment opportunity regardless of race, color, ancestry, religion, sex, national origin, sexual orientation, age, citizenship, marital status, disability, gender identity or Veteran status.
Information you provide during your application process will be handled in accordance with our Candidate Privacy Policy.