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Our vision and strategy for the future

Pitch Deck

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Scientific Computing for Drug Discovery and Life Technologies

Breaking Down Complexity for Innovation

Molecular science is the foundation for next-generation therapeutics, biomaterials, and clean energy solutions
Complex systems with billions of atoms and interactions create computational challenges that exceed current capabilities
Traditional approaches and even emerging quantum technologies struggle with the scale of these problems

From Complexity to Computability

Our platform transforms molecular complexity into manageable computational workflows, enabling scientific breakthroughs through accessible, scalable, and reproducible methods.

$40B+

Scientific Computing (HPC) Market Size (2024)

10-20%

of global supercomputing resources dedicated to molecular simulations

Artistic conception of a cross-section through a dividing minimal cell

Artistic conception of a cross-section through a dividing minimal cell

RCSB Protein Data Bank. doi: 10.2210/rcsb_pdb/goodsell-gallery-042

A massive market opportunity exists for making complex molecular computations accessible

Scientific Computing at a Crossroads

The Integration Gap

The current scientific computing landscape suffers from fragmentation and isolation, creating significant barriers to research efficiency, reproducibility, and knowledge transfer. Existing solutions fail to address the specialized computational challenges faced by researchers in molecular sciences.

Commercial Solutions
  • Licensing costs with declining ROI
  • Proprietary architectures resistant to customization
  • Insufficient methodological transparency
  • Limited data interoperability and integration
Research Centers
  • Complex deployment requirements
  • Overengineered systems with excessive complexity
  • Prohibitive learning curves limiting adoption
  • Lack of standardization across institutions
Individual Solutions
  • Development driven by immediate project needs
  • Inadequate documentation and maintenance
  • Narrow scope preventing broader application
  • Knowledge silos impeding collaboration
Scientific computing requires a balanced solution that combines sophisticated capabilities with researcher accessibility.
Why Scientific Computing Demands Specialized Solutions beyond general-purpose data science tools
Data Characteristics
Large datasets impractical for cloud transfer
IP-sensitive data requiring secure local processing
Complex structures exceeding standard formats
Computational Environment Requirements
Complex dependency networks
Integration with proprietary software ecosystems
Customized environment configurations (Conda, Docker)
Performance Demands
Computation-intensive simulations
Resource across heterogeneous computing environments
Persistent task management and recovery

The Giant Missing Piece: Open Workflows

Bridging the Scientific Reproducibility Gap

Despite significant advances in open science infrastructure, a critical component remains underdeveloped: reproducible, reusable computational workflows. This missing element creates barriers to scientific validation, collaboration, and knowledge transfer.

Current Component

  • Established data repositories (PDB, GenBank, materials databases)
  • Mature open-source scientific softwares
  • Widespread open access publication platforms
  • Standardized data formats and exchange protocols

The Critical Gap

  • Reproducible computational workflows with full provenance
  • Cross-platform execution environments for methodological consistency
  • Standardized simulation protocols for result validation
  • Integrated knowledge transfer mechanisms for computational methods

"Unfortunately, these rich and costly data are not systematically maintained, and when further analyses are required, simulations have to be rerun—an unacceptable situation from scientific, environmental and sustainability standpoints."

- The need to implement FAIR principles in biomolecular simulations, 2024
Open Access
Open Data
Open Source
Open Protocols
Open Workflows

BoCoFlow: Visual Programming for Scientific Workflows

Integrating Scientific Computing with Intuitive Visual Design

Desktop AppPython-NativeCross-PlatformOpen Source

Scientists spend excessive time managing complex computational workflows manually. BoCoFlow enables computational tasks to be wrapped as drag-and-drop nodes to create reproducible, debuggable, and shareable scientific workflows.

Cross-Platform Architecture

Three-layered architecture ensuring data security and high performance

Electron desktop app for local processing
React frontend with interactive workflow canvas
FastAPI backend for efficient orchestration

Python-Native Node Design

Transform existing code into workflow nodes with minimal modification

Extensible with customized Python code
Computational environment via docker and conda

Comprehensive Workflow Capabilities

Real-time monitoring and debugging
Version-controlled JSON workflow files
Selective execution capabilities
BoCoFlow GUI Interface
Accelerating scientific discovery through intuitive visual workflow management

Early Adoption Success Stories

Real-world applications of BoCoFlow in computational chemistry

Streamlining Homology Modeling and MD Simulation Workflows

Research for real-time nucleosome modeling

Before BoCoFlow

Manual execution of multiple scripts across different environments. Error-prone process requiring deep expertise in both modeling tools and workflow management.

With BoCoFlow

Automated, visual PdbMDAuto workflow connecting Modeller and GROMACS, allowing non-experts to perform complex modeling with built-in validation checks and reproducibility.

Key Outcomes

• 80% reduction in workflow setup time
• Elimination of common file format errors
• Ability to easily rerun and modify simulations

"BoCoFlow transformed our homology modeling process from an expert-only task to something our entire team can reliably perform."

These early collaborations demonstrate BoCoFlow's ability to solve real computational chemistry challenges

The BoundaryComputing Ecosystem

An Integrated Platform for Computational Science Innovation

2025
2026
2027+
B

BoCoFlow

Visual workflow platform for reproducible computational science

Available Now
User growth & feature expansion
B

BoCoHub

Repository of verified methods, workflows, and computational modules

Q3 2025
Community repository launch
B

BoCoDB

Curated database for scientific discovery and ML applications

Q1 2026
Data integration platform
B

BoCoEval

Benchmarking and evaluating computational methods & workflows

Q3 2026
Quality metrics & validation
B

BoCoFlowAgent

AI-agent for scientific discovery using workflows

Q1 2027
AI assistance & automation
Growth Strategy & Implementation Roadmap

MMarket Expansion Strategy

Educational resources to foster community growth
Research partnerships with academic institutions
Pharmaceutical industry computational solutions
Expand to materials science and clean energy
Alliances with cloud and HPC providers

RKey Revenue Streams

Public research grants and innovation funding
Enterprise integration services and deployments
Workflow optimization and custom solutions
Certified training for academics and industry
Computational and research contracts

GGrowth Milestones

2025: 50+ research institutions & launch BoCoHub
2026: BoCoDB and BoCoEval for industry solutions
2027: AI-assisted discovery with BoCoFlowAgent
2028: End-to-end ecosystem integration
2029+: Global expansion with regional partnerships
Systematic expansion from workflow tools to AI-assisted scientific discovery

Meet the Founder

Bringing scientific computing expertise to workflow challenges

Xinmeng Li, Ph.D.

Founder & CEO

18+
Publications
200+
Citations
3
Software
Academic Background
PostdocLeiden University
2024
PostdocUniversity of Oslo
2020-2024
Ph.D.Leiden University
2015-2020
Notable Software Projects
HylleraasMD — Hybrid particle-field MD package
PdbMDAuto — Automated MD simulation tool
CTubeGen — Chlorosome tube structure generator
Technical Expertise
Molecular Modeling
Scientific Software
Simulation Workflows
Quantum Chemistry

"Grounded in firsthand computational science experience, our mission is to transform how researchers build, share, and reproduce scientific workflows."

Supporting Open and Reproducible Scientific Computing

Collaboration with BoundaryComputing

BoundaryComputing builds tools for transparent computational research

Institutional Support

Connect with us through grants and institutional programs

Research grants
Academic partnerships
Foundation support

Business Investment

Help us grow through meaningful business relationships

Seed funding
Strategic partnerships
Equity investment

Research Collaboration

Join us in developing solutions for scientific computing

Joint publications
Knowledge sharing
Co-development
contact@bocores.com
www.boundarycomputing.com
github.com/BoundaryComputing
youtube.com/@boundarycomputing
© 2025 BoundaryComputing. All rights reserved.

Your Support Makes a Difference

Your contribution helps us develop and maintain open-source scientific tools, provide research grants, and make advanced computational methods accessible to researchers worldwide.

Why Support Us?

  • Accelerate the discovery of new therapeutics and materials
  • Enable broader access to advanced computational methods
  • Support an open ecosystem that benefits researchers worldwide
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