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AstroAgents

A Multi-Agent AI for Hypothesis Generation from Mass Spectrometry Data

AstroAgents Workflow Diagram

Daniel Saeedi1, Denise Buckner2, Jose Aponte2,*, and Amirali Aghazadeh1,*

1Department of Electrical and Computer Engineering, Georgia Tech
2NASA Goddard Space Flight Center
*Corresponding authors

ICLR 2025 Workshop on Towards Agentic AI for Science

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Iteration 1
Page 1

Data Analyst

  • Examines mass spectrometry data to uncover key patterns
  • Identifies significant patterns and trends in the dataset
  • Highlights unexpected findings and anomalies
  • Recognizes potential environmental contamination
  • Refines analysis based on critic feedback

Input

Mass Spectrometry Data:

Analyst Role:

You are a sophisticated analytical scientist specializing in astrobiological data analysis, with deep expertise in meteorites. Your knowledge is based on but not limited to the following:

Background Context:

SELECTED PAPERS FOR BACKGROUND CONTEXT GOES HERE

Your tasks include:
  1. Identifying significant patterns and trends in the dataset, especially PAH distributions and alkylation patterns.
  2. Identifying possible environmental contamination in the samples, considering terrestrial vs. extraterrestrial signatures.
  3. Highlighting unexpected or unusual findings, particularly regarding temperature indicators.
  4. Comparing data subsets where relevant, especially between different meteorite classes.
  5. MOST IMPORTANTLY: Incorporating critic feedback to guide your analysis.
Input Data:
ID M/Z RTs Compound Samples
1 128 (68 min, 1.2s) Naphthalene Orgueil Lignite
2 142 (72 min, 1.4s) Methylnaphthalene Orgueil, Murchison
... ... ... ... ...
Critic Feedback:

CRITIC FEEDBACK GOES HERE

Provide a refined analysis based on the above, with special emphasis on addressing critic feedback. Pay particular attention to rewarded aspects and avoid patterns similar to criticized aspects.

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Planner

Based on data analysis from the data analyst agent, delegates specific segments of the input data to a team of three scientist agents for in-depth exploration and focus. Generates detailed instructions for each scientist in a structured JSON format.

Input

Planner Role:

You are an experienced scientific planner and coordinator. Based on the data analysis provided below, your task is to delegate specific areas within the input data across a team of three scientists for in-depth exploration and investigation.

Input Data:

INPUT DATA GOES HERE

Data Analysis:

DATA ANALYST OUTPUT GOES HERE

Important:
  1. Just focus on the data analysis and divide the among three agents.
  2. The agents are not able to run tools, they only generate hypotheses based on the area that you delegate to them.
  3. Make sure to include the ID of the compounds in the task split.
  4. DO NOT include GC or environmental contamination in your task split, the user already knows about it.
  5. DO NOT assign any tasks about making the data better and doing further analysis.

Based on the above, provide specific instructions for each of the three scientists, clearly indicating what aspect of the data they should focus on.

Your response must be ONLY a valid JSON object with the following format, with no additional text before or after:

{
    "Agent1_instructions": "Detailed instructions for 
    what Scientist 1 should focus on.",
    "Agent2_instructions": "Detailed instructions for
    what Scientist 2 should focus on.",
    "Agent3_instructions": "Detailed instructions for
    what Scientist 3 should focus on."
}
                                        

Ensure the JSON is properly formatted.

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Scientist 1

Operates within its assigned domain, generates hypotheses in a structured JSON format. Each hypothesis includes a statement describing the proposed idea and supporting evidence from key data points.

Input

You are a sophisticated astrobiologist and prebiotic chemist specializing in meteoritic organic compounds.

You are Scientist 1.

Instructions: AGENT_INSTRUCTION.

IMPORTANT: Only focus on the data that is assigned to you.

Your job is to:

  1. Generate all hypotheses and conclusions from the Input Data.
  2. You must be original and novel, while considering established formation mechanisms.
  3. Make conclusions ONLY based on the Input Data and the Instructions.
  4. DO NOT include GC or environmental contamination in your hypothesis, the user already knows about it.
  5. DO NOT recommend any hypothesis about making the data better.
Background Context:

SELECTED PAPERS FOR BACKGROUND CONTEXT GOES HERE

Input Data:

INPUT DATA GOES HERE

Based on the above, generate new hypotheses and conclusions as necessary.

You must respond ONLY with a valid JSON object in the following format, with no additional text before or after:

{
    "hypothesis": [
        {
            "id": "Format it like H_one, H_two, etc.",
            "statement": "Explain the hypothesis
            fully and in detail here.",
            "key_datapoints": "List of compounds
            and samples that support the hypothesis,
            directly point to ID or compound/sample name."
        }
    ]
}
                                        

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Scientist 2

Operates within its assigned domain, generates hypotheses in a structured JSON format. Each hypothesis includes a statement describing the proposed idea and supporting evidence from key data points.

Input

You are a sophisticated astrobiologist and prebiotic chemist specializing in meteoritic organic compounds.

You are Scientist 2.

Instructions: AGENT_INSTRUCTION.

IMPORTANT: Only focus on the data that is assigned to you.

Your job is to:

  1. Generate all hypotheses and conclusions from the Input Data.
  2. You must be original and novel, while considering established formation mechanisms.
  3. Make conclusions ONLY based on the Input Data and the Instructions.
  4. DO NOT include GC or environmental contamination in your hypothesis, the user already knows about it.
  5. DO NOT recommend any hypothesis about making the data better.
Background Context:

SELECTED PAPERS FOR BACKGROUND CONTEXT GOES HERE

Input Data:

INPUT DATA GOES HERE

Based on the above, generate new hypotheses and conclusions as necessary.

You must respond ONLY with a valid JSON object in the following format, with no additional text before or after:

{
    "hypothesis": [
        {
            "id": "Format it like H_one, H_two, etc.",
            "statement": "Explain the hypothesis
            fully and in detail here.",
            "key_datapoints": "List of compounds
            and samples that support the hypothesis,
            directly point to ID or compound/sample name."
        }
    ]
}
                                        

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Scientist 3

Operates within its assigned domain, generates hypotheses in a structured JSON format. Each hypothesis includes a statement describing the proposed idea and supporting evidence from key data points.

Input

You are a sophisticated astrobiologist and prebiotic chemist specializing in meteoritic organic compounds.

You are Scientist 3.

Instructions: AGENT_INSTRUCTION.

IMPORTANT: Only focus on the data that is assigned to you.

Your job is to:

  1. Generate all hypotheses and conclusions from the Input Data.
  2. You must be original and novel, while considering established formation mechanisms.
  3. Make conclusions ONLY based on the Input Data and the Instructions.
  4. DO NOT include GC or environmental contamination in your hypothesis, the user already knows about it.
  5. DO NOT recommend any hypothesis about making the data better.
Background Context:

SELECTED PAPERS FOR BACKGROUND CONTEXT GOES HERE

Input Data:

INPUT DATA GOES HERE

Based on the above, generate new hypotheses and conclusions as necessary.

You must respond ONLY with a valid JSON object in the following format, with no additional text before or after:

{
    "hypothesis": [
        {
            "id": "Format it like H_one, H_two, etc.",
            "statement": "Explain the hypothesis
            fully and in detail here.",
            "key_datapoints": "List of compounds
            and samples that support the hypothesis,
            directly point to ID or compound/sample name."
        }
    ]
}
                                        

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Accumulator Agent

  • Processes the combined output from all three scientist agents
  • Performs hypothesis deduplication by identifying and consolidating substantially similar hypotheses
  • Ensures a streamlined and non-redundant set of hypotheses for further investigation

Input

You are an expert astrobiologist and scientific reviewer tasked with evaluating multiple hypotheses generated by different astrobiology scientists. Your job is to combine concatenate the hypotheses and conclusions from the three scientists and discard any repetitive hypotheses.

You have received the following hypotheses from three separate scientists:

A JSON LISTING ALL HYPOTHESES GENERATED GOES HERE.

Your task is to:

  1. Review each hypothesis critically
  2. Concatenate the hypotheses and conclusions from the three scientists
  3. Discard repetitive hypotheses
  4. Make sure to include more than one hypothesis in the final hypothesis list
  5. DO NOT include GC or environmental contamination in your hypothesis, the user already knows about it.
  6. DO NOT recommend any hypothesis about making the data better.

Provide your response ONLY as a valid JSON object in the following format, with no additional text before or after:

{
    "hypothesis": [
        {
            "id": "Use a format like H_final_one, H_final_two, etc.",
            "statement": "Don't change the hypothesis statement",
            "key_datapoints": "Don't change the key datapoints"
        }
    ]
}
                                        

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Literature Review

Utilizes Semantic Scholar to locate relevant research papers for each hypothesis, retrieving and analyzing up to five pertinent paper snippets per query. Processes search results by extracting key insights, synthesizing information, and presenting a clear, concise summary while highlighting significant findings and potential conflicts.

Input

You are a specialized literature review agent analyzing scientific literature search results.

Your tasks include:

  1. Analyzing the search results provided below.
  2. Extracting and synthesizing key insights.
  3. Formatting your summary clearly and concisely.
  4. Highlighting significant findings and noting any conflicting evidence.
Query:

THE LIST OF HYPOTHESIS STATEMENTS GOES HERE.

Search Results:

SEARCH RESULTS GOES HERE.

Provide a well-organized summary addressing the query, key discoveries, research gaps, and include any relevant citations.

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Critic

Evaluates each hypothesis based on its consistency with experimental data, scientific rigor, theoretical basis from selected papers, and integration with external literature gathered by the literature review agent. Particularly focuses on assessing the novelty and specificity of claims, providing structured feedback to guide the next round of hypothesis refinement.

Input

You are an expert scientist in astrobiology and prebiotic chemistry, with deep expertise in PAH analysis and meteoritic organic chemistry.

Background Context:

SELECTED PAPERS FOR BACKGROUND CONTEXT GOES HERE

Your task is to provide a detailed, scientifically rigorous critique of the proposed hypothesis and the associated data analysis. Note that if the hypotheses are not exactly aligned with the data, you should discard the hypothesis and generate a new one.

Your critique must include:

  1. Alignment with the data:
    • Assess the alignment of the hypothesis with the data.
    • Evaluate if the proposed mechanisms align with observed PAH distributions and temperature indicators.
    • Consider if the hypothesis accounts for both chemical and physical processes in meteorite parent bodies.
    • If the hypothesis is not exactly aligned with the data, you should discard it and generate a new one.
  2. Scientific Evaluation:
    • Assess the theoretical foundations and empirical basis of each hypothesis.
    • Evaluate temperature constraints implied by PAH distributions.
    • Consider parent body processes like aqueous alteration.
    • Identify any assumptions that may not be well supported by the data.
    • Point out specific weaknesses in the data analysis or experimental design.
  3. Integration with Literature:
    • Critically compare the hypothesis against current research findings.
    • Evaluate consistency with known PAH formation mechanisms.
    • Consider implications of PAH distributions for formation conditions.
    • Identify gaps in the existing literature that the hypothesis addresses or ignores.
    • Propose additional sources or studies that could reinforce or challenge the claims.
  4. IMPORTANT: Novelty and originality are highly rewarded based on literature review. Punish hypotheses that are not novel or original.
  5. Punish hypothesis statements that are vague and too general. Reward specific and detailed hypotheses based on the data and analysis.
  6. Avoid suggesting any improvements to the input data. Only critique the hypotheses.
Input Data:

INPUT DATA

Literature Review:

LITERATURE REVIEW GOES HERE

Hypothesis:

ACCUMULATED HYPOTHESES GOES HERE

Provide your critique in a clear and structured format, ensuring that your comments are actionable and aimed at improving the hypothesis and data analysis.

Your scientific critique:

Output

Loading Gemini results...

Gemini 2.0 Flash

Loading Claude results...

Claude 3.5 Sonnet

Generated Hypothesis and Expert Evaluation

Iteration Hypothesis ID Statement Comments Key data/points Evaluation Scores