Workflow Engine for In Silico Polymer Evaluation
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Solution Overview
Problem
Current methods for in silico testing of polymers require substantial computing power and involve customized studies for each polymer and mutation, necessitating the development of systems and methods to efficiently combine multiple applications and workflows to evaluate mutations effectively.
Innovation Solution
A workflow engine and design flow framework that allows for the execution of multiple actors, with structured grammar for inputs, outputs, and options, enabling polymer engineers to focus on coding algorithms rather than workflow mechanics, and provides error handling and monitoring capabilities.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Loss of time
If in silico testing of polymers is performed to evaluate mutations, then the number of laboratory experiments is reduced, but substantial computing power is required
Solution Approach 1:
The computational workflow is divided into separate actors that can be executed independently and in parallel. Each actor performs a specific function (e.g., conformational sampling, energy calculation, property prediction) and can be distributed across multiple computing nodes, enabling efficient utilization of computational resources while reducing total evaluation time.
Solution Approach 2:
The workflow engine provides a universal framework that can evaluate multiple types of polymer mutations using the same infrastructure. The system handles different polymer types (proteins, nucleic acids, polysaccharides) and various mutation effects through a standardized actor-based architecture, eliminating the need for separate customized studies for each case.
2Measurement precision
If customized studies are performed for each polymer and mutation, then evaluation accuracy is maintained, but the complexity of the system increases
Solution Approach 1:
A universal workflow engine is implemented that can handle customized studies for different polymers and mutations through a standardized interface. The engine orchestrates multiple actors that collectively provide comprehensive evaluation capabilities while maintaining a consistent system architecture, thus preserving accuracy without proportionally increasing complexity.
Solution Approach 2:
The system uses template-based workflow definitions that can be copied and adapted for different polymer-mutation combinations. Pre-defined actor sequences and parameters serve as templates that maintain proven evaluation methodologies while reducing the effort required to set up customized studies for each new case.
3Adaptability or versatility
If multiple applications are combined in different workflows, then flexible evaluation approaches are enabled, but the difficulty of managing workflows increases
Solution Approach 1:
The workflow engine provides a universal orchestration layer that manages multiple applications through a consistent interface. Users can define workflows using high-level descriptors that specify the sequence and parameters of actors without needing to manage the underlying complexity of each application, thus enabling flexible evaluation approaches while simplifying workflow management.
Solution Approach 2:
The workflow engine acts as an intermediary between the user and multiple computational applications. It handles the complexity of coordinating multiple applications, managing data flow between them, and resolving dependencies, allowing users to focus on defining the evaluation logic rather than managing the technical details of workflow execution.
4Productivity
If polymer engineers focus on coding algorithms as actors, then algorithm development efficiency is improved, but the mechanics of setting up workflows must still be managed
Solution Approach 1:
The complexity of workflow mechanics is extracted from the algorithm development process. The workflow engine provides automated features for workflow creation, execution, and monitoring that operate independently of the actor implementation details. This separation allows polymer engineers to focus on coding algorithms while the system automatically handles workflow orchestration.
Solution Approach 2:
The workflow engine provides self-service capabilities that automatically handle workflow setup and execution based on actor definitions. The system can automatically discover dependencies between actors, configure appropriate execution parameters, and manage resource allocation without requiring manual intervention for workflow mechanics, thus improving algorithm development efficiency while maintaining ease of operation.
Data Source
AI summary
Systems and methods for evaluating a polymer make use of a workflow request identifying input data and a workflow instance. The workflow instance comprises a plurality of actors, each having one or more input and output ports. The workflow instance defines an acyclic directed graph comprising nodes and edges. Each node is an actor in the plurality of actors and each edge corresponds to at least one of (i) an input port of an actor in the plurality of actors and (ii) an output port of an actor in the plurality of actors. Graph parsing produces an ordered list of job requests. Each job request corresponds to an actor in the plurality of actors. An actor in the plurality of actors is executed in an order specified by the ordered list and contributes an output to another actor in the plurality of actors that is specified by the graph.