Call for NextGen Molecular Workflows Campaign, FY 2027

The Environmental Molecular Sciences Laboratory (EMSL) invites researchers to submit project proposals to participate in the NextGen Molecular Workflows Community Science Campaign, which is focused on integrating high-resolution mass spectrometry, molecular simulation, and Super Intelligence (SI)-driven workflows to identify molecular structures and characterize metal binding. The campaign connects the molecular annotation capabilities of CoreMS with the molecular simulation workflows of SIMPLE in an integrated, SI-agent-orchestrated platform.

Project proposals should contribute to the campaign's broad goal of applying and assessing integrated workflows for molecular structure identification and metal-binding characterization in critical minerals and materials, and biodesign research. For more information, refer to the description at the NextGen Molecular Workflows Community Science Campaign link above as well as the "Scope" section of this proposal call below.

Scope

This campaign is intended for researchers working in high-resolution mass spectrometry, molecular annotation, molecular simulation, metal-binding chemistry, SI-enabled scientific workflows, critical minerals, materials science, and biodesign. Participants will help apply and assess integrated workflows for addressing scientific questions in the research areas of critical minerals and materials, and biodesign.

Participant requirements

• Experience in high-resolution mass spectrometry, molecular annotation, molecular simulation, metal-binding chemistry, or SI-enabled scientific workflows.
• Ability to contribute relevant datasets authorized for sharing.
• Interest in collaborative use and validation of integrated CoreMS-SIMPLE workflows.
• Willingness to participate in campaign activities and collaborative reporting activities, including publications.

Campaign activities

• Use CoreMS workflows to define molecular candidates from experimental data.
• Refine structures with first-principles simulation by using SIMPLE workflows.
• Orchestrate closed-loop discovery workflows with coordinated SI agents.
• Tailor and validate community-driven scientific applications.
• Prepare interoperable datasets for predictive discovery and machine learning.

Resources and expertise

Participants will collaborate with EMSL experts in mass spectrometry, molecular annotation, computational modeling, SI-enabled workflows, critical metal-binding characterization, and high-performance computing. The campaign links computational workflows with complementary experimental datasets and expertise.

Expected outcomes

• Integrated, agent-orchestrated molecular workflows.
• Community-validated scientific applications.
• Interoperable experimental and computational datasets.
• Publications, workflows, and scientific insights for the research community.
• Foundations for scalable and increasingly autonomous molecular discovery.

How to submit

Proposals should be emailed to emsl@pnnl.gov using the campaign proposal template (Word). Researchers are encouraged to consult campaign leadership prior to submission if they have questions regarding alignment, eligibility, or campaign participation.

Qualifying criteria

• Alignment with campaign objectives and scientific scope.
• Relevance to molecular structure identification, metal-binding characterization, critical minerals, materials, or biodesign.
• Technical feasibility.
• Potential contribution to integrated workflows and shared community resources.
• Available campaign capacity and resource alignment.