Inside Simreka’s AI Stack

DeepTech for Chemistry & Materials R&D – Secure, Scalable, and Scientifically Tuned

Foundation: Domain-Specific LLMs Trained on 180M+ Materials Data Points

Simreka’s AI core is powered by domain-specific large language models (LLMs) meticulously trained and fine-tuned on a proprietary corpus of over 180 million material-specific datapoints. This includes:

• Physico-chemical properties of raw materials

• Toxicology, regulatory status, and environmental data

• Process, reaction, and compatibility data across industries

In addition, our models are enriched by millions of curated scientific publications, patents, formulation records, regulatory filings, and SDS documents—creating one of the most comprehensive AI knowledge graphs for chemistry and material science in the industry.

These LLMs are purpose-built for:

• Semantic understanding of scientific language and formulations

• Property-to-formulation reasoning, enabling reverse design

• Contextual generation of R&D documentation (e.g., REACH or SDS summaries)

Unlike general-purpose models, Simreka’s stack understands and navigates chemical ontologies, polymer families, structure-activity relationships, and regulatory rulebooks—delivering deeper accuracy, explainability, and domain fidelity.

Simulation Engine: Forward & Reverse Design Built In

Simreka enables end-to-end digital R&D through its proprietary simulation engine that supports both:

Forward Simulation

Input ingredients and process parameters → Predict:

• Functional properties (e.g., solubility, surface tension, adhesion)

• Environmental impact (e.g., VOCs, biodegradability)

• Regulatory risk profiles

Reverse Simulation

Input desired property or product target → Output:

• Candidate ingredient sets and formulation pathways

• Region-specific compliance-optimized formulas

• Risk scoring and substitution insights

These simulations are tightly integrated with regulatory scoring, sustainability analytics, and historical experimental data—allowing researchers to simulate dozens of viable product paths before physical testing begins.

Architecture: Modular, Scalable, and Developer-Friendly

Simreka’s platform is designed from the ground up to integrate seamlessly into enterprise R&D environments with a robust, API-first architecture.

Core Components:

• Vectorized Knowledge Engine: FAISS-powered + custom embeddings for deep semantic search

• Graph-Based Reasoning Layer: Chemical & regulatory knowledge graphs connecting entities, risks, and substitutions

• Tooling Plug-ins: Add-ons for regulatory compliance, safety scoring, supplier checklists, and material tracing

• Streaming Pipelines: For live ingestion of experimental data and continuous fine-tuning

APIs & SDKs:

• RESTful and GraphQL APIs

• Python SDK for simulation workflows

• Event hooks for LIMS, ELN, PLM integration

• Webhooks for compliance alerts and reporting

Enterprise-Grade Security & Deployment

Security and scale are mission-critical. Simreka delivers both.

Security & Privacy:

• AES-256 encryption in transit and at rest

• OAuth2, SSO, RBAC with fine-grained policy control

• Compliant with GDPR, ISO/IEC 27001-aligned data practices

• Fully auditable actions with immutable logs

Deployment Options:

• Fully cloud-hosted (AWS, Azure, GCP)

• Hybrid deployments for data-sensitive R&D setups

• On-premises containerized packages (via Kubernetes & Docker)

• GPU-accelerated runtime support (A100, H100, TPU)

📊 Performance & Scale

Use Simreka Like a Platform

Whether you’re a CTO building internal AI tooling or a data scientist working on formulation design, Simreka supports flexible access layers:

• API-first workflow: Power internal dashboards or custom interfaces

• UI layer: Built for chemists, regulatory teams, and sustainability analysts

• Data fabric ready: Integrates into Snowflake, S3, Azure Blob, BigQuery

• AI Ops control: Model refresh, evaluation, and governance capabilities

Explore Deeper, Deploy Faster

Want to review technical documentation, API access, or security protocols?

📧 Request a technical deep dive: hello@simreka.com