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Computational Research Lab

Lavoisier
Matterlys Lab

We compute the molecule before anyone makes it, for drug and materials discovery.

Our periodic table

The elements of our work

Five methods, combined to fit your question.

01Dynamics
Md

Molecular Dynamics

Watch molecules move, bind and unfold over time.

02Thermodynamics
ΔG

Free Energy

Rank binders by how tightly they really hold.

03Sampling
Es

Enhanced Sampling

Reach the rare events plain simulation misses.

04Machine learning
Ml

ML Potentials

Quantum-grade forces at classical speed.

05Prediction
Pp

Property Prediction

Solubility, permeability and stability at scale.

How we work

Written like a reaction

Every project runs through the same five steps.

define

Scope

Fix the target and the decision.

validate

Benchmark

Reproduce the results you trust.

GPU · 300 K

Simulate

Run the campaign on our compute.

rank

Score

Rank every candidate, with error bars.

Handover

A shortlist you can act on.

your question + our compute ⟶ a decision

The Matterlys Platform

Our own software,
built for reproducible science.

Every simulation we run goes through Matterlys, our in-house pipeline for setup, execution and trajectory analysis.

  • ✓Reproducible, versioned workflows
  • ✓ML-accelerated physics on GPUs
  • ✓Uncertainty reported on every result
Where we work

Two fields, one toolkit

Life sciences

Drug Discovery

Know which compound to make next, before the synthesis budget is spent.

PharmaBiologicsAgrochemicalsCosmetics
Materials

Materials Discovery

Screen phases, interfaces and catalysts computationally, at scale.

BatteriesCatalysisPolymersSemiconductors
Leadership

The team

JS

Mr. Jisvin Sam

Chief Executive Officer

Strategy & partnerships

YS

Dr. Yuvraj Singh

Chief Technology Officer

Simulation & ML architecture

SP

Mrs. Sandhyarani Panigrahy

Chief Financial Officer

Finance & compliance

Have a target or material in mind?

Tell us the system and the decision it supports. We'll show you what computation can do.