Pioneering Agentic Chemistry

Autonomous AI Agents for
Computational Chemistry

Open Lattice unleashes intelligent agents that autonomously design, execute, and analyze computational chemistry simulations. From molecular dynamics to quantum calculations, our platform accelerates scientific discovery at unprecedented scale.

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100x Faster Discovery

1M+ Simulations Run

99.2% Prediction Accuracy

AI Agent Active

Platform

The Future of Computational Chemistry

Our agentic platform transforms how scientists approach molecular simulation and discovery

Autonomous Agents

AI agents that independently design simulation workflows, select optimal methods, and iterate based on results without human intervention.

Multi-Scale Modeling

Seamlessly bridge quantum mechanics, molecular dynamics, and coarse-grained simulations in unified workflows.

Lightning Fast

GPU-accelerated simulations combined with intelligent caching and adaptive sampling reduce computation time by orders of magnitude.

Intelligent Analysis

Automatic extraction of insights, property predictions, and publication-ready visualizations from simulation data.

Collaborative

Share workflows, results, and agents across teams with built-in version control and reproducibility guarantees.

Secure & Private

Enterprise-grade security with on-premise deployment options. Your molecular data never leaves your infrastructure.

Technology

Powered by State-of-the-Art AI

Open Lattice combines frontier large language models with specialized chemistry models to create agents that truly understand molecular science.

Foundation Models

Custom-trained models on millions of molecular structures and simulation trajectories

Universal Force Fields

Neural network potentials trained on DFT-level accuracy across the periodic table

Scientific Knowledge

Grounded in decades of computational chemistry literature and best practices

Open Lattice

You

Optimize the binding affinity of ethanol derivatives while maintaining high solubility and low toxicity.

✓ Parsing research objective...

✓ Designing simulation workflow (FEP + MD)

✓ Running 847 molecular simulations...

✓ Analyzing & ranking candidates

Top Candidate: OL-2847

Binding affinityΔG = -9.2 kcal/mol

SolubilityLogS = -1.8 (high)

ToxicityLD50 > 2000 mg/kg (low)

Describe your research goal in natural language... ➤

How It Works

From Question to Discovery

Our agents handle the entire computational chemistry workflow autonomously

Define Your Goal

Describe what you want to achieve in natural language. Find a catalyst, optimize a drug candidate, or predict material properties.

Agent Plans Strategy

The AI agent analyzes your goal, selects appropriate simulation methods, and designs an optimal computational workflow.

Autonomous Execution

Simulations run automatically with the agent monitoring progress, handling errors, and adapting parameters in real-time.

Insights Delivered

Receive comprehensive analysis, visualizations, and actionable recommendations backed by rigorous computational evidence.

Applications

Accelerating Discovery Across Domains

Open Lattice powers breakthrough research in pharmaceuticals, materials science, and beyond

Drug Discovery

Rational Drug Design

Accelerate lead optimization with automated binding affinity predictions, ADMET profiling, and structure-activity relationship analysis. Reduce wet lab iterations by 10x.

Protein-ligand binding simulations
Free energy perturbation calculations
Molecular property prediction

Materials Science

Novel Materials Design

Design next-generation batteries, catalysts, and semiconductors with atomic-scale precision and predictive accuracy.

Catalysis

Catalyst Optimization

Discover efficient catalysts for sustainable chemistry through automated reaction pathway analysis and active site engineering.

Polymers

Polymer Engineering

Predict and optimize polymer properties from molecular structure to macroscopic behavior with multi-scale modeling.

About Us

Democratizing Computational Chemistry

Open Lattice was founded with a mission to make advanced computational chemistry accessible to every scientist. We believe that AI agents can handle the complexity of molecular simulation, freeing researchers to focus on discovery and innovation.

Our interdisciplinary team combines deep expertise in computational chemistry, machine learning, and software engineering to build tools that transform how science is done.

Open Science

We contribute to open-source and publish our methods

Rigor First

Every prediction is validated against experimental data

Accessible

No computational chemistry PhD required to use our platform

5+ PhDs in Chemistry & AI

500+ High Performance CPUs

20+ High Performance GPUs

Autonomous AI Agents forComputational Chemistry