diff --git a/.dockerignore b/.dockerignore
new file mode 100644
index 0000000..37aeeca
--- /dev/null
+++ b/.dockerignore
@@ -0,0 +1 @@
+model/framework/fit
\ No newline at end of file
diff --git a/.gitattributes b/.gitattributes
new file mode 100644
index 0000000..83c22b0
--- /dev/null
+++ b/.gitattributes
@@ -0,0 +1 @@
+*.joblib filter=lfs diff=lfs merge=lfs -text
diff --git a/.github/scripts/resolve_dockerfile.py b/.github/scripts/resolve_dockerfile.py
new file mode 100644
index 0000000..4b06921
--- /dev/null
+++ b/.github/scripts/resolve_dockerfile.py
@@ -0,0 +1,49 @@
+import sys
+import os
+import requests
+
+from ersilia_pack.parsers import DockerfileInstallParser, YAMLInstallParser
+
+REPO_PATH = os.path.abspath(os.path.join(os.path.dirname(os.path.abspath(__file__)), "../.."))
+PY_VERSION_MAP = {
+    '3.8': 'py38', 
+    '3.9': 'py39',
+    '3.10': 'py310',
+    '3.11': 'py311',
+    '3.12': 'py312'
+}
+model_id = sys.argv[1]
+def resolve_parser():
+    if os.path.exists(os.path.abspath(os.path.join(REPO_PATH, "Dockerfile"))):
+        return DockerfileInstallParser(file_dir=REPO_PATH)
+    elif os.path.exists(os.path.join(REPO_PATH, "install.yml")):
+        return YAMLInstallParser(file_dir=REPO_PATH)
+    else:
+        raise ValueError("No install file found")
+    
+def resolve_python_version(parser):
+    return parser._get_python_version()
+
+def read_dockerfile(parser):
+    commands = parser._get_commands()
+    has_conda = parser._has_conda(commands)
+    if has_conda:
+        file_url = "https://raw.githubusercontent.com/ersilia-os/ersilia/master/dockerfiles/dockerize-ersiliapack/model/Dockerfile.conda"
+    else:
+        file_url = "https://raw.githubusercontent.com/ersilia-os/ersilia/master/dockerfiles/dockerize-ersiliapack/model/Dockerfile.pip"
+    response = requests.get(file_url)
+    return response.text
+
+def write_version_and_model_id(file_content, python_version):
+    python_version = PY_VERSION_MAP[python_version]
+    file_content = file_content.replace("eos_identifier", model_id)
+    lines = file_content.split("\n")
+    lines[0] = lines[0].replace("VERSION", python_version)
+    with open(os.path.join(REPO_PATH, "../", "Dockerfile"), "w") as f:
+        f.write("\n".join(lines))
+
+if __name__ == "__main__":
+    parser = resolve_parser()
+    python_version = resolve_python_version(parser)
+    dockerfile = read_dockerfile(parser)
+    write_version_and_model_id(dockerfile, python_version)
\ No newline at end of file
diff --git a/.github/scripts/verify_model_outcome.py b/.github/scripts/verify_model_outcome.py
new file mode 100644
index 0000000..e8944d2
--- /dev/null
+++ b/.github/scripts/verify_model_outcome.py
@@ -0,0 +1,27 @@
+import csv
+
+def check_non_null_outcomes_in_output_csv(csv_file_path):
+    with open(csv_file_path, 'r') as csv_file:
+        csv_reader = csv.reader(csv_file)
+        header = next(csv_reader)
+        row = next(csv_reader)
+        for val in row[2:]: # Skip the first two columns (Inchikey and input)
+            if val not in ['', None]:
+                return False
+    return True
+
+if __name__ == '__main__':
+    # Read file path from command line
+    import sys
+    if len(sys.argv) < 2:
+        print('Usage: python verify_model_output.py <output_csv_file>')
+        exit(1)
+
+    output_csv_file = sys.argv[1]
+
+    if check_non_null_outcomes_in_output_csv(output_csv_file):
+        # If there are null outcomes, exit with status code 1
+        print('All outcomes are null')
+    else:
+        print('Some outcomes are not null')
+
diff --git a/.github/workflows/json-check.yml b/.github/workflows/json-check.yml
new file mode 100644
index 0000000..22cd701
--- /dev/null
+++ b/.github/workflows/json-check.yml
@@ -0,0 +1,18 @@
+name: json syntax check
+
+on:
+  push:
+    paths:
+      - "**.json"
+  pull_request:
+
+jobs:
+  json-test:
+    runs-on: ubuntu-latest
+    steps:
+      - name: checkout
+        uses: actions/checkout@8e5e7e5ab8b370d6c329ec480221332ada57f0ab # pin@v3.5.2
+
+      - name: json syntax check
+        id: json-yaml-validate
+        uses: GrantBirki/json-yaml-validate@87b2d309a02f4942c5e602183eeea11008a640f9 # pin@v1.4.0
diff --git a/.github/workflows/post-model-upload.yml b/.github/workflows/post-model-upload.yml
new file mode 100644
index 0000000..dcdc2d0
--- /dev/null
+++ b/.github/workflows/post-model-upload.yml
@@ -0,0 +1,179 @@
+name: Post Model Upload actions
+
+on:
+  workflow_run:
+    workflows: ["Upload model to DockerHub"]
+    types:
+      - completed
+
+jobs:
+  post-model-upload:
+    if: ${{ github.repository != 'ersilia-os/eos-template' }}
+    runs-on: ubuntu-latest
+    steps:
+
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Download arch.txt
+        uses: actions/download-artifact@v4
+        with:
+          name: arch
+          path: .
+          run-id: ${{ github.event.workflow_run.id }}
+          github-token: ${{ secrets.GITHUB_TOKEN }}
+
+      - name: Check metadata file
+        id: checkMetadata
+        continue-on-error: true
+        run: |
+          if [[ ! -f metadata.yml ]]; then
+            echo "metadata.yml file not found"
+            exit 1
+          fi
+
+      - name: Update Metadata YAML file with DockerHub info
+        id: updateMetadataYAML
+        if: steps.checkMetadata.outcome == 'success'
+        run: |
+          python3 -c "
+          import yaml
+          with open('metadata.yml', 'r') as f:
+            data = yaml.safe_load(f)
+          print(data)
+          with open('arch.txt', 'r') as f:
+            arch = f.read().rstrip()
+            arch = arch.split(',')
+          data['DockerHub'] = 'https://hub.docker.com/r/ersiliaos/{0}'.format(data['Identifier'])
+          data['Docker Architecture'] = arch
+          with open('metadata.yml', 'w') as f:
+            yaml.dump(data, f, default_flow_style=False, sort_keys=False)
+          "
+          rm arch.txt
+
+      - name: Update Metadata JSON file with DockerHub info
+        id: updateMetadataJSON
+        if: steps.checkMetadata.outcome == 'failure'
+        run: |
+          python3 -c "
+          import json
+          with open('metadata.json', 'r') as f:
+            data = json.load(f)
+          print(data)
+          with open('arch.txt', 'r') as f:
+            arch = f.read().rstrip()
+            arch = arch.split(',')
+          data['DockerHub'] = 'https://hub.docker.com/r/ersiliaos/{0}'.format(data['Identifier'])
+          data['Docker Architecture'] = arch
+          with open('metadata.json', 'w') as f:
+            json.dump(data, f, indent=4)
+          "
+          rm arch.txt
+      
+          
+      - name: Commit and push changes done to the Metadata file
+        uses: actions-js/push@156f2b10c3aa000c44dbe75ea7018f32ae999772 # pin@v1.4
+        with:
+          author_name: "ersilia-bot"
+          author_email: "ersilia-bot@users.noreply.github.com"
+          message: "updating metadata [skip ci]"
+          repository: "ersilia-os/${{ github.event.repository.name }}"
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          amend: true
+          force: true
+
+      # Setup conda
+      - name: Setup conda
+        id: setupConda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          auto-update-conda: true
+          python-version: "3.10.10"
+  
+      # Install ersilia
+      - name: Install dependencies in Conda environment
+        id: installDependenciesInConda
+        run: |
+          conda install gh -c conda-forge
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+
+      - name: Update metadata to AirTable
+        id: update-metadata-to-airtable
+        env:
+          USER_NAME: ${{ github.repository_owner }}
+          BRANCH: "main"
+          REPO_NAME: ${{ github.event.repository.name }}
+          AIRTABLE_API_KEY: ${{ secrets.AIRTABLE_API_KEY }}
+        run: |
+          echo "Updating metadata to AirTable looking at owner: $USER_NAME"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_metadata_to_airtable.py
+          python3 update_metadata_to_airtable.py $USER_NAME $REPO_NAME $BRANCH $AIRTABLE_API_KEY
+          rm update_metadata_to_airtable.py
+  
+      - name: Update README file
+        id: update-readme-file
+        env:
+          MODEL_ID: ${{ github.event.repository.name }}
+        run: |
+          echo "Updating README file with AirTable metadata for model: $MODEL_ID"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_readme_from_airtable.py
+          python3 update_readme_from_airtable.py $MODEL_ID .
+          rm update_readme_from_airtable.py
+          less README.md
+
+      - name: Commit and push changes done to the README file
+        uses: actions-js/push@156f2b10c3aa000c44dbe75ea7018f32ae999772 # pin@v1.4
+        with:
+          author_name: "ersilia-bot"
+          author_email: "ersilia-bot@users.noreply.github.com"
+          message: "updating readme [skip ci]"
+          repository: "ersilia-os/${{ github.event.repository.name }}"
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          amend: true
+          force: true
+
+      - name: Docker Hub Description
+        uses: peter-evans/dockerhub-description@v3
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_PASSWORD }}
+          repository: ersiliaos/${{ github.event.repository.name }}
+          short-description: "Ersilia Model Hub Identifier: ${{ github.event.repository.name }}"
+
+      # Create an issue within the repository to track that this model is ready for testing
+
+      - name: Shuffle assignees
+        id: shuffle
+        run: |
+          export assignees=$(echo "${{ vars.assignees }}" | awk 'BEGIN {FS=","}; {srand();split($0,a,FS); print a[int(rand()*NF+1)]}')
+          echo "$assignees" >> $GITHUB_STEP_SUMMARY
+          echo "shuffled_assignee=$assignees" >> $GITHUB_OUTPUT
+          echo "shuffled_assignee=$assignees" >> $GITHUB_ENV
+
+      - name: Check for existing issue
+        id: check_existing_test_issue
+        run: |
+          gh auth login --with-token <<< ${{ secrets.GITHUB_TOKEN }}
+          issue_number=$(gh issue list --limit 100 --search "${{ vars.test_issue_title }}" --json number --jq '.[0].number')
+          echo "::set-output name=issue_number::$issue_number"
+  
+      - name: Create a Test issue
+        uses: actions-ecosystem/action-create-issue@b63bc2bbacb6a838dfe4a9f70da6665ae0962a49
+        id: create_test_issue 
+        with:
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          title: ${{ vars.TEST_ISSUE_TITLE }}
+          assignees: |
+            ${{ steps.shuffle.outputs.shuffled_assignee }}
+          body: |
+            This model is a new incorporation to the Ersilia Model Hub or it has been modified. If you are assigned to this issue, please try it out and ensure everything works!
+            To test a model, first clone it in your local system (ideally, from dockerhub) using the CLI commands:
+            ```
+            ersilia -v fetch eosxxxx --from_dockerhub
+            ersilia serve eosxxxx
+            ersilia test
+            ```
+            The test command will automatically check that the model can handle null outputs and whether it produces consistent results. Please copy here the result of the test command. If it passes, simply close the issue as completed. If it fails, please detail at which step and whether you have taken any steps to solve it. Please tag the original model contributor and one of Ersilia's maintainers for support.
+          labels: |
+            test
+        if: steps.check_existing_test_issue.outputs.issue_number == ''
diff --git a/.github/workflows/post2slack.yml b/.github/workflows/post2slack.yml
new file mode 100644
index 0000000..9a77592
--- /dev/null
+++ b/.github/workflows/post2slack.yml
@@ -0,0 +1,17 @@
+name: Send Slack message
+on:
+  issues:
+    types: [opened]
+
+jobs:
+  slack:
+    runs-on: ubuntu-latest
+    steps:
+      - name: post slack
+        uses: slackapi/slack-github-action@v1.23.0
+        env:
+          SLACK_BOT_TOKEN: ${{ secrets.SLACK_TOKEN }}
+        with:
+          slack-message: |
+              "new issue: https://github.com/${{ github.repository }}/issues/${{ github.event.issue.number }} created."
+          channel-id: ${{ secrets.SLACK_CHANNEL_TESTER }}
diff --git a/.github/workflows/test-model-pr.yml b/.github/workflows/test-model-pr.yml
new file mode 100644
index 0000000..d50c6cd
--- /dev/null
+++ b/.github/workflows/test-model-pr.yml
@@ -0,0 +1,94 @@
+name: Model Test on PR
+
+on: 
+  pull_request:
+
+jobs:
+  test:
+    if: github.repository != 'ersilia-os/eos-template'
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@8e5e7e5ab8b370d6c329ec480221332ada57f0ab # pin@v3.5.2
+        with:
+          lfs: true
+
+# This might stop working in the future, so we need to keep an eye on it
+      - name: Free Disk Space (Ubuntu)
+        uses: jlumbroso/free-disk-space@main
+        with:
+          # this might remove tools that are actually needed,
+          # if set to "true" but frees about 6 GB
+          tool-cache: true
+          
+          # all of these default to true, but feel free to set to
+          # "false" if necessary for your workflow
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          swap-storage: true
+
+      - name: Add conda to system path
+        run: echo $CONDA/bin >> $GITHUB_PATH
+      
+      - name: Source conda
+        run: source $CONDA/etc/profile.d/conda.sh
+        
+      - name: Set Python to 3.10.10
+        run:
+         conda install -y python=3.10.10 
+      
+      - name: Install dependencies
+        run: |
+          source activate
+          conda init
+          conda install git-lfs -c conda-forge
+          git-lfs install
+          conda install gh -c conda-forge
+
+      - name: Install ersilia
+        run: |
+          source activate
+          python --version
+          echo "After conda init"
+          conda init
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+  
+      - name: Check metadata before updating to AirTable
+        id: check-metadata
+        env:
+          USER_NAME: ${{ github.event.pull_request.head.repo.owner.login }}
+          BRANCH: "main"
+          REPO_NAME: ${{ github.event.repository.name }}
+        uses: nick-fields/retry@v3
+        with:
+          timeout_minutes: 10
+          max_attempts: 3
+          command: |
+            source activate
+            wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_metadata_to_airtable.py
+            python3 update_metadata_to_airtable.py $USER_NAME $REPO_NAME $BRANCH
+
+      - name: Predict output
+        env:
+          MODEL_ID: ${{ github.event.repository.name }}
+        uses: nick-fields/retry@v3
+        with:
+          timeout_minutes: 10
+          max_attempts: 3
+          command: |
+            source activate
+            echo "Sample model id selected: $MODEL_ID"
+            ersilia -v fetch $MODEL_ID --repo_path .
+            ersilia -v serve $MODEL_ID
+            ersilia sample -n 5 -f input.csv
+            ersilia -v api -i input.csv
+            ersilia close
+          
+      - name: Upload log output
+        if: always()
+        uses: actions/upload-artifact@83fd05a356d7e2593de66fc9913b3002723633cb #pin v3.1.1
+        with:
+          name: debug-logs
+          retention-days: 14
+          path: /home/runner/eos/*.log
diff --git a/.github/workflows/test-model.yml b/.github/workflows/test-model.yml
new file mode 100644
index 0000000..7e18e87
--- /dev/null
+++ b/.github/workflows/test-model.yml
@@ -0,0 +1,125 @@
+name: Model Test on push
+
+on:
+  push: 
+    branches: ['main']
+  workflow_dispatch:
+
+jobs:
+  test:
+    if: github.repository != 'ersilia-os/eos-template'
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout persist credentials
+        uses: actions/checkout@8e5e7e5ab8b370d6c329ec480221332ada57f0ab # pin@v3.5.2
+        with:
+          persist-credentials: false # otherwise, the token used is the GITHUB_TOKEN, instead of your personal token
+          fetch-depth: 0 # otherwise, you will failed to push refs to dest repo
+          lfs: 'true'
+          
+# This might stop working in the future, so we need to keep an eye on it
+      - name: Free Disk Space (Ubuntu)
+        uses: jlumbroso/free-disk-space@main
+        with:
+          # this might remove tools that are actually needed,
+          # if set to "true" but frees about 6 GB
+          tool-cache: true
+          
+          # all of these default to true, but feel free to set to
+          # "false" if necessary for your workflow
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          swap-storage: true
+
+      - name: Add conda to system path
+        run: echo $CONDA/bin >> $GITHUB_PATH
+      
+      - name: Source conda
+        run: source $CONDA/etc/profile.d/conda.sh
+
+      - name: Set Python to 3.10.10
+        run:
+         conda install -y python=3.10.10 
+         
+      - name: Install dependencies
+        run: |
+          source activate
+          conda init
+          conda install git-lfs -c conda-forge
+          git-lfs install
+          conda install gh -c conda-forge
+
+      - name: Install ersilia
+        run: |
+          source activate
+          python --version
+          echo "After conda init"
+          conda init
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+  
+      - name: Update metadata to AirTable
+        id: update-metadata-to-airtable
+        env:
+          USER_NAME: ${{ github.repository_owner }}
+          BRANCH: "main"
+          REPO_NAME: ${{ github.event.repository.name }}
+          AIRTABLE_API_KEY: ${{ secrets.AIRTABLE_API_KEY }}
+        uses: nick-fields/retry@v3
+        with:
+          timeout_minutes: 10
+          max_attempts: 3
+          command: |
+            source activate
+            echo "Updating metadata to AirTable looking at owner: $USER_NAME"
+            wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_metadata_to_airtable.py
+            python3 update_metadata_to_airtable.py $USER_NAME $REPO_NAME $BRANCH $AIRTABLE_API_KEY
+            rm update_metadata_to_airtable.py
+
+      - name: Update README file
+        id: update-readme-file
+        env:
+          MODEL_ID: ${{ github.event.repository.name }}
+        run: |
+          source activate
+          echo "Updating README file with AirTable metadata for model: $MODEL_ID"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_readme_from_airtable.py
+          python3 update_readme_from_airtable.py $MODEL_ID .
+          rm update_readme_from_airtable.py
+          less README.md
+
+      - name: Commit and push changes done to the README file
+        uses: actions-js/push@156f2b10c3aa000c44dbe75ea7018f32ae999772 # pin@v1.4
+        with:
+          author_name: "ersilia-bot"
+          author_email: "ersilia-bot@users.noreply.github.com"
+          message: "updating readme [skip ci]"
+          repository: "ersilia-os/${{ github.event.repository.name }}"
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          amend: true
+          force: true
+      
+      - name: Predict output
+        env:
+          MODEL_ID: ${{ github.event.repository.name }}
+        uses: nick-fields/retry@v3
+        with:
+          timeout_minutes: 10
+          max_attempts: 3
+          command: |
+            source activate
+            echo "Sample model id selected: $MODEL_ID"
+            ersilia -v fetch $MODEL_ID --repo_path .
+            ersilia -v serve $MODEL_ID
+            ersilia sample -n 5 -f input.csv
+            ersilia -v run -i input.csv
+            ersilia close
+          
+      - name: Upload log output
+        if: always()
+        uses: actions/upload-artifact@83fd05a356d7e2593de66fc9913b3002723633cb #pin v3.1.1
+        with:
+          name: debug-logs
+          retention-days: 14
+          path: /home/runner/eos/*.log
diff --git a/.github/workflows/upload-bentoml.yml b/.github/workflows/upload-bentoml.yml
new file mode 100644
index 0000000..9829f8a
--- /dev/null
+++ b/.github/workflows/upload-bentoml.yml
@@ -0,0 +1,139 @@
+name: Upload BentoML Dockerized Model with or without Multi-stage Conda Pack
+
+on:
+  workflow_call:
+    inputs:
+      version:
+        required: true
+        type: string
+
+jobs:
+  build-bentoml-image:
+    if: ${{ github.repository != 'ersilia-os/eos-template' }}
+    runs-on: ubuntu-latest
+    steps:
+
+      - name: Checkout repository
+        uses: actions/checkout@v4
+
+      - name: Check if we can use this workflow
+        run: |
+          if [[ -f install.yml ]]; then
+            echo "This workflow is not supported for this repository"
+            exit 1
+          fi
+      
+      # https://github.com/docker/setup-qemu-action
+      - name: Set up QEMU
+        uses: docker/setup-qemu-action@v3
+      
+      # https://github.com/docker/setup-buildx-action
+      - name: Set up Docker Buildx
+        id: buildx
+        uses: docker/setup-buildx-action@v3
+    
+      # log in to dockerhub
+      - name: Login to Docker Hub
+        if: github.event_name != 'pull_request'
+        uses: docker/login-action@v1
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_PASSWORD }}
+
+      # This might stop working in the future, so we need to keep an eye on it
+      - name: Free Disk Space (Ubuntu)
+        uses: jlumbroso/free-disk-space@main
+        with:
+          # this might remove tools that are actually needed,
+          # if set to "true" but frees about 6 GB
+          tool-cache: true
+          
+          # all of these default to true, but feel free to set to
+          # "false" if necessary for your workflow
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          swap-storage: true
+
+      - name: Setup conda
+        id: setupConda
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          auto-update-conda: true
+          python-version: "3.10.10"
+
+      - name: Install dependencies in Conda environment
+        id: installDependenciesInConda
+        run: |
+          conda install git-lfs -c conda-forge
+          git-lfs install
+          conda install gh -c conda-forge
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+
+      - name: Generate the  Dockerfile
+        id: generateDockerfile
+        env:
+          REPO_NAME: ${{ github.event.repository.name }}
+          VERSION: ${{ inputs.version}}
+        run: |
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/place_a_dockerfile_in_current_eos_repo.py
+          python -m pip install requests
+          python place_a_dockerfile_in_current_eos_repo.py $REPO_NAME $VERSION
+          rm place_a_dockerfile_in_current_eos_repo.py
+
+      # We cannot tag it as anything other than latest because 
+      # ersilia cli only looks for the 'latest' tag
+      - name: Build only  AMD64 Image for Testing
+        id: buildForTest
+        uses: docker/build-push-action@v5
+        with:
+          context: .
+          load: true
+          tags: ersiliaos/${{ github.event.repository.name }}:latest
+          
+      # TODO This is very hacky, maybe we want to use the ersilia test command in the future for this
+      - name: Test built image
+        id: testBuiltImage
+        env:
+          PULL_IMAGE: n
+        run: |
+          ersilia -v fetch ${{ github.event.repository.name }} --from_dockerhub
+          ersilia -v serve ${{ github.event.repository.name }}
+          ersilia example -n 1 -f input.csv --predefined
+          ersilia -v run -i "input.csv" -o "output.csv"
+          ersilia close
+          output=$(python .github/scripts/verify_model_outcome.py output.csv)
+          if echo "$output" | grep -q "All outcomes are null"; then
+            echo "Error in model outcome, aborting build"
+            exit 1
+          fi
+          rm output.csv
+
+      - name: Build and push
+        id: buildMultiple
+        continue-on-error: true
+        uses: docker/build-push-action@v6.7.0
+        timeout-minutes: 45
+        with:
+          context: .
+          platforms: linux/amd64,linux/arm64
+          push: ${{ github.event_name != 'pull_request' }}
+          tags: ersiliaos/${{ github.event.repository.name }}:latest
+          
+      - name: Set build failure output
+        id: buildCheck
+        run: |
+          if [[ "${{ steps.buildMultiple.outcome }}" == "failure" ]]; then
+            echo "::set-output name=failed::true"
+            echo "AMD64" > arch.txt 
+          else
+            echo "::set-output name=failed::false"
+            echo "AMD64,ARM64" > arch.txt
+          fi
+      
+      - name: Upload arch.txt
+        uses: actions/upload-artifact@v4
+        with:
+          name: arch
+          path: arch.txt
diff --git a/.github/workflows/upload-ersilia-pack.yml b/.github/workflows/upload-ersilia-pack.yml
new file mode 100644
index 0000000..426e52b
--- /dev/null
+++ b/.github/workflows/upload-ersilia-pack.yml
@@ -0,0 +1,116 @@
+name: Upload Ersilia Pack Dockerized Model
+
+on:
+  workflow_call:
+
+jobs:
+  build-ersilia-pack-image:
+    if: ${{ github.repository != 'ersilia-os/eos-template' }}
+    runs-on: ubuntu-latest
+    steps:
+    
+      - name: Checkout repository
+        uses: actions/checkout@v4
+      
+      # https://github.com/docker/setup-qemu-action
+      - name: Set up QEMU
+        uses: docker/setup-qemu-action@v3
+      
+      # https://github.com/docker/setup-buildx-action
+      - name: Set up Docker Buildx
+        id: buildx
+        uses: docker/setup-buildx-action@v3
+    
+      # log in to dockerhub
+      - name: Login to Docker Hub
+        if: github.event_name != 'pull_request'
+        uses: docker/login-action@v1
+        with:
+          username: ${{ secrets.DOCKERHUB_USERNAME }}
+          password: ${{ secrets.DOCKERHUB_PASSWORD }}
+      
+      # This might stop working in the future, so we need to keep an eye on it
+      - name: Free Disk Space (Ubuntu)
+        uses: jlumbroso/free-disk-space@main
+        with:
+          # this might remove tools that are actually needed,
+          # if set to "true" but frees about 6 GB
+          tool-cache: true
+          
+          # all of these default to true, but feel free to set to
+          # "false" if necessary for your workflow
+          android: true
+          dotnet: true
+          haskell: true
+          large-packages: true
+          swap-storage: true
+      
+      # Install ersilia-pack, requests, and ersilia to test the built image with ersilia CLI
+      - name: Setup Python for Ersilia Pack
+        id: setupPythonForErsiliaPack
+        uses: actions/setup-python@f677139bbe7f9c59b41e40162b753c062f5d49a3
+        with:
+          python-version: '3.10'
+
+      - name: Install ersilia-pack and generate the right Dockerfile
+        env:
+          REPO_NAME: ${{ github.event.repository.name }}
+        run: |
+          python -m pip install git+https://github.com/ersilia-os/ersilia-pack.git
+          python -m pip install requests
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+          python .github/scripts/resolve_dockerfile.py $REPO_NAME
+
+      - name: Build only AMD64 Image for Testing
+        id: buildForTestErsiliaPack
+        uses: docker/build-push-action@v6.7.0
+        with:
+          context: ../ # We need to go back to the root directory to find the Dockerfile and copy the model repository
+          load: true
+          tags: ersiliaos/${{ github.event.repository.name }}:latest
+
+      - name: Test built image
+        id: testBuiltImageErsiliaPack
+        env:
+          PULL_IMAGE: n
+        if: steps.buildForTestErsiliaPack.outcome == 'success'
+        run: |
+          ersilia -v fetch ${{ github.event.repository.name }} --from_dockerhub
+          ersilia -v serve ${{ github.event.repository.name }}
+          ersilia example -n 1 -f input.csv --predefined
+          ersilia -v run -i "input.csv" -o "output.csv"
+          ersilia close
+          output=$(python .github/scripts/verify_model_outcome.py output.csv)
+          if echo "$output" | grep -q "All outcomes are null"; then
+            echo "Error in model outcome, aborting build"
+            exit 1
+          fi
+          rm output.csv
+
+      - name: Build and push
+        id: buildMultiple
+        continue-on-error: true
+        uses: docker/build-push-action@v6.7.0
+        timeout-minutes: 45
+        with:
+          context: ../
+          platforms: linux/amd64,linux/arm64
+          push: ${{ github.event_name != 'pull_request' }}
+          tags: ersiliaos/${{ github.event.repository.name }}:latest
+          
+      - name: Set build failure output
+        id: buildCheck
+        run: |
+          if [[ "${{ steps.buildMultiple.outcome }}" == "failure" ]]; then
+            echo "::set-output name=failed::true"
+            echo "AMD64" > arch.txt 
+          else
+            echo "::set-output name=failed::false"
+            echo "AMD64,ARM64" > arch.txt
+          fi
+      
+      - name: Upload arch.txt
+        uses: actions/upload-artifact@v4
+        with:
+          name: arch
+          path: arch.txt
diff --git a/.github/workflows/upload-model-to-dockerhub.yml b/.github/workflows/upload-model-to-dockerhub.yml
new file mode 100644
index 0000000..8ed423d
--- /dev/null
+++ b/.github/workflows/upload-model-to-dockerhub.yml
@@ -0,0 +1,28 @@
+name: Upload model to DockerHub
+on:
+  workflow_dispatch:
+  workflow_run:
+    workflows: ["Upload model to S3"]
+    types:
+      - completed
+  
+jobs:
+  upload-ersilia-pack:
+    uses: ./.github/workflows/upload-ersilia-pack.yml
+    secrets: inherit
+
+  upload-multi-stage-condapack:
+    needs: [upload-ersilia-pack]
+    if: ${{ failure() }}
+    uses: ./.github/workflows/upload-bentoml.yml
+    secrets: inherit
+    with:
+      version: multistage-condapack
+
+  upload-legacy-bentoml:
+    needs: [upload-multi-stage-condapack]
+    if: ${{ needs.upload-multi-stage-condapack.result == 'failure' }}
+    uses: ./.github/workflows/upload-bentoml.yml
+    secrets: inherit
+    with:
+      version: legacy-bentoml
diff --git a/.github/workflows/upload-model-to-s3.yml b/.github/workflows/upload-model-to-s3.yml
new file mode 100644
index 0000000..01cfd2e
--- /dev/null
+++ b/.github/workflows/upload-model-to-s3.yml
@@ -0,0 +1,142 @@
+name: Upload model to S3
+on:
+  workflow_dispatch:
+  
+  workflow_run:
+    workflows: ["Model test on push"]
+    types:
+      - completed
+  
+jobs:
+  upload_model_to_s3:
+    if: ${{ github.repository != 'ersilia-os/eos-template' && github.event.workflow_run.conclusion == 'success' }}
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout persist credentials
+        uses: actions/checkout@master
+        with:
+          persist-credentials: false # otherwise, the token used is the GITHUB_TOKEN, instead of your personal token
+          fetch-depth: 0 # otherwise, you will failed to push refs to dest repo
+          lfs: 'true'
+            
+      - name: Add conda to system path
+        run: echo $CONDA/bin >> $GITHUB_PATH
+      
+      - name: Source conda
+        run: source $CONDA/etc/profile.d/conda.sh
+
+      - name: Set Python to 3.10.10
+        run:
+         conda install -y python=3.10.10 
+      
+      - name: Install dependencies
+        run: |
+          source activate
+          conda init
+          conda install git-lfs -c conda-forge
+          git-lfs install
+          conda install gh -c conda-forge
+          
+      - name: Install ersilia
+        run: |
+          source activate
+          python --version
+          echo "After conda init"
+          conda init
+          python -m pip install git+https://github.com/ersilia-os/ersilia.git
+                  
+      - name: Check metadata file
+        id: checkMetadata
+        continue-on-error: true
+        run: |
+          if [[ ! -f metadata.yml ]]; then
+            echo "metadata.yml file not found"
+            exit 1
+          fi
+
+      - name: Update Metadata JSON file with DockerHub info
+        if: steps.checkMetadata.outcome == 'failure'
+        id: UpdateMetadataJSON
+        run: |
+          python3 -c "
+          import json
+          with open('metadata.json', 'r') as f:
+             data = json.load(f)
+          data['S3'] = 'https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/{0}.zip'.format(data['Identifier'])
+          with open('metadata.json', 'w') as f:
+             json.dump(data, f, indent=4)
+          "
+
+      - name: Update Metadata YAML file with DockerHub info
+        if: steps.checkMetadata.outcome == 'success'
+        id: UpdateMetadataYAML
+        run: |
+          python3 -c "
+          import yaml
+          with open('metadata.yml', 'r') as f:
+             data = yaml.safe_load(f)
+          data['S3'] = 'https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/{0}.zip'.format(data['Identifier'])
+          with open('metadata.yml', 'w') as f:
+             yaml.dump(data, f, default_flow_style=False, sort_keys=False)
+          "
+          
+      - name: Commit and push changes done to the Metadata JSON file
+        uses: actions-js/push@156f2b10c3aa000c44dbe75ea7018f32ae999772 # pin@v1.4
+        with:
+          author_name: "ersilia-bot"
+          author_email: "ersilia-bot@users.noreply.github.com"
+          message: "updating metadata [skip ci]"
+          repository: "ersilia-os/${{ github.event.repository.name }}"
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          amend: true
+          force: true
+
+      - name: Update metadata to AirTable
+        id: update-metadata-to-airtable
+        env:
+          USER_NAME: ${{ github.repository_owner }}
+          BRANCH: "main"
+          REPO_NAME: ${{ github.event.repository.name }}
+          AIRTABLE_API_KEY: ${{ secrets.AIRTABLE_API_KEY }}
+        run: |
+          source activate
+          echo "Updating metadata to AirTable looking at owner: $USER_NAME"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_metadata_to_airtable.py
+          python3 update_metadata_to_airtable.py $USER_NAME $REPO_NAME $BRANCH $AIRTABLE_API_KEY
+          rm update_metadata_to_airtable.py
+  
+      - name: Update README file
+        id: update-readme-file
+        env:
+          MODEL_ID: ${{ github.event.repository.name }}
+        run: |
+          source activate
+          echo "Updating README file with AirTable metadata for model: $MODEL_ID"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/update_readme_from_airtable.py
+          python3 update_readme_from_airtable.py $MODEL_ID .
+          rm update_readme_from_airtable.py
+          less README.md
+
+      - name: Commit and push changes done to the README file
+        uses: actions-js/push@156f2b10c3aa000c44dbe75ea7018f32ae999772 # pin@v1.4
+        with:
+          author_name: "ersilia-bot"
+          author_email: "ersilia-bot@users.noreply.github.com"
+          message: "updating readme [skip ci]"
+          repository: "ersilia-os/${{ github.event.repository.name }}"
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          amend: true
+          force: true
+
+      - name: Upload model to S3
+        id: upload-model-to-s3
+        env:
+          REPO_NAME: ${{ github.event.repository.name }}
+          AWS_ACCESS_KEY: ${{ secrets.AWS_ACCESS_KEY }}
+          AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }}
+        run: |
+          source activate
+          echo "Uploading model to S3 bucket"
+          wget https://raw.githubusercontent.com/ersilia-os/ersilia/master/.github/scripts/upload_model_to_s3.py
+          python3 upload_model_to_s3.py $REPO_NAME $AWS_ACCESS_KEY $AWS_SECRET_ACCESS_KEY .
+          rm upload_model_to_s3.py
diff --git a/.gitignore b/.gitignore
new file mode 100644
index 0000000..809fa6e
--- /dev/null
+++ b/.gitignore
@@ -0,0 +1,130 @@
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+pip-wheel-metadata/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+.python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+/data.h5
diff --git a/LICENSE b/LICENSE
new file mode 100644
index 0000000..f288702
--- /dev/null
+++ b/LICENSE
@@ -0,0 +1,674 @@
+                    GNU GENERAL PUBLIC LICENSE
+                       Version 3, 29 June 2007
+
+ Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+                            Preamble
+
+  The GNU General Public License is a free, copyleft license for
+software and other kinds of works.
+
+  The licenses for most software and other practical works are designed
+to take away your freedom to share and change the works.  By contrast,
+the GNU General Public License is intended to guarantee your freedom to
+share and change all versions of a program--to make sure it remains free
+software for all its users.  We, the Free Software Foundation, use the
+GNU General Public License for most of our software; it applies also to
+any other work released this way by its authors.  You can apply it to
+your programs, too.
+
+  When we speak of free software, we are referring to freedom, not
+price.  Our General Public Licenses are designed to make sure that you
+have the freedom to distribute copies of free software (and charge for
+them if you wish), that you receive source code or can get it if you
+want it, that you can change the software or use pieces of it in new
+free programs, and that you know you can do these things.
+
+  To protect your rights, we need to prevent others from denying you
+these rights or asking you to surrender the rights.  Therefore, you have
+certain responsibilities if you distribute copies of the software, or if
+you modify it: responsibilities to respect the freedom of others.
+
+  For example, if you distribute copies of such a program, whether
+gratis or for a fee, you must pass on to the recipients the same
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+know their rights.
+
+  Developers that use the GNU GPL protect your rights with two steps:
+(1) assert copyright on the software, and (2) offer you this License
+giving you legal permission to copy, distribute and/or modify it.
+
+  For the developers' and authors' protection, the GPL clearly explains
+that there is no warranty for this free software.  For both users' and
+authors' sake, the GPL requires that modified versions be marked as
+changed, so that their problems will not be attributed erroneously to
+authors of previous versions.
+
+  Some devices are designed to deny users access to install or run
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+
+  Finally, every program is threatened constantly by software patents.
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+patents cannot be used to render the program non-free.
+
+  The precise terms and conditions for copying, distribution and
+modification follow.
+
+                       TERMS AND CONDITIONS
+
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+
+  "This License" refers to version 3 of the GNU General Public License.
+
+  "Copyright" also means copyright-like laws that apply to other kinds of
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+
+  "The Program" refers to any copyrightable work licensed under this
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+  A "covered work" means either the unmodified Program or a work based
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+  To "propagate" a work means to do anything with it that, without
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diff --git a/README.md b/README.md
new file mode 100644
index 0000000..c5e1fdf
--- /dev/null
+++ b/README.md
@@ -0,0 +1,45 @@
+# Chemical space 2D projections against ChemDiv
+
+This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv diversity set as a chemical space of reference. The Ersilia Compound Embeddings as used as descriptors. Four PCA components and two UMAP and tSNE components are returned.
+
+## Identifiers
+
+* EOS model ID: `eos2db3`
+* Slug: `chemical-space-projections-chemdiv`
+
+## Characteristics
+
+* Input: `Compound`
+* Input Shape: `Single`
+* Task: `Representation`
+* Output: `Descriptor`
+* Output Type: `Float`
+* Output Shape: `List`
+* Interpretation: Coordinates of 2D projections, namely PCA, UMAP and tSNE.
+
+## References
+
+* [Publication](https://www.chemdiv.com/catalog/diversity-libraries/representative-diversity-libraries-out-of-1-6m-stock/)
+* [Source Code](https://github.com/ersilia-os/compound-embedding)
+* Ersilia contributor: [miquelduranfrigola](https://github.com/miquelduranfrigola)
+
+## Ersilia model URLs
+* [GitHub](https://github.com/ersilia-os/eos2db3)
+* [AWS S3](https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos2db3.zip)
+* [DockerHub](https://hub.docker.com/r/ersiliaos/eos2db3) (AMD64, ARM64)
+
+## Citation
+
+If you use this model, please cite the [original authors](https://www.chemdiv.com/catalog/diversity-libraries/representative-diversity-libraries-out-of-1-6m-stock/) of the model and the [Ersilia Model Hub](https://github.com/ersilia-os/ersilia/blob/master/CITATION.cff).
+
+## License
+
+This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a GPL-3.0-or-later license.
+
+Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.
+
+## About Us
+
+The [Ersilia Open Source Initiative](https://ersilia.io) is a Non Profit Organization ([1192266](https://register-of-charities.charitycommission.gov.uk/charity-search/-/charity-details/5170657/full-print)) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.
+
+[Help us](https://www.ersilia.io/donate) achieve our mission!
\ No newline at end of file
diff --git a/install.yml b/install.yml
new file mode 100644
index 0000000..82e82d3
--- /dev/null
+++ b/install.yml
@@ -0,0 +1,7 @@
+python: "3.10"
+commands:
+    - ["pip", "scikit-learn", "1.5.2"]
+    - ["pip", "umap-learn", "0.5.7"]
+    - ["pip", "eosce", "0.2.0"]
+    - ["pip", "openTSNE", "1.0.2"]
+    - ["pip", "numpy", "1.26.4"]
\ No newline at end of file
diff --git a/metadata.yml b/metadata.yml
new file mode 100644
index 0000000..c674ebd
--- /dev/null
+++ b/metadata.yml
@@ -0,0 +1,26 @@
+Identifier: eos2db3
+Slug: chemical-space-projections-chemdiv
+Status: In progress
+Title: Chemical space 2D projections against ChemDiv
+Description: This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv
+  diversity set as a chemical space of reference. The Ersilia Compound Embeddings
+  as used as descriptors. Four PCA components and two UMAP and tSNE components are
+  returned.
+Mode: In-house
+Task: Representation
+Input: Compound
+Input Shape: Single
+Output: Descriptor
+Output Type: Float
+Output Shape: List
+Interpretation: Coordinates of 2D projections, namely PCA, UMAP and tSNE.
+Tag:
+- Embedding
+Publication: https://www.chemdiv.com/catalog/diversity-libraries/representative-diversity-libraries-out-of-1-6m-stock/
+Source Code: https://github.com/ersilia-os/compound-embedding
+License: GPL-3.0-or-later
+S3: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos2db3.zip
+DockerHub: https://hub.docker.com/r/ersiliaos/eos2db3
+Docker Architecture:
+- AMD64
+- ARM64
diff --git a/model/checkpoints/README.md b/model/checkpoints/README.md
new file mode 100644
index 0000000..de42421
--- /dev/null
+++ b/model/checkpoints/README.md
@@ -0,0 +1 @@
+# Model pretrained parameters
diff --git a/model/checkpoints/pca.joblib b/model/checkpoints/pca.joblib
new file mode 100644
index 0000000..c55c0c9
--- /dev/null
+++ b/model/checkpoints/pca.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:7e7ccd5dbc66e96bbe4966bc382c8feeb28720dcb0971c03e12aaa5305c5fc23
+size 416669
diff --git a/model/checkpoints/pca_scaler.joblib b/model/checkpoints/pca_scaler.joblib
new file mode 100644
index 0000000..ff849c8
--- /dev/null
+++ b/model/checkpoints/pca_scaler.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:1561a9750cba735efe05f2d63ecba3284b2acfaa7f3c3931383de0f3e38d5cc6
+size 743
diff --git a/model/checkpoints/tsne.joblib b/model/checkpoints/tsne.joblib
new file mode 100644
index 0000000..ed61dba
--- /dev/null
+++ b/model/checkpoints/tsne.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:4889721308a1b65d98725b3ad6112862f3498b7eff5cfde633c3142e5eab0488
+size 1243684653
diff --git a/model/checkpoints/tsne_scaler.joblib b/model/checkpoints/tsne_scaler.joblib
new file mode 100644
index 0000000..1d7c9c7
--- /dev/null
+++ b/model/checkpoints/tsne_scaler.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2602e088afee85820e060ff5c3e3059899c1e495a45762030d8d886c4ad9205d
+size 743
diff --git a/model/checkpoints/umap.joblib b/model/checkpoints/umap.joblib
new file mode 100644
index 0000000..d1b6b0e
--- /dev/null
+++ b/model/checkpoints/umap.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:89202a18f78cfe16d6690b01ec4c579fd41db44404eeb89402a2c6c8b219e2d1
+size 285554541
diff --git a/model/checkpoints/umap_scaler.joblib b/model/checkpoints/umap_scaler.joblib
new file mode 100644
index 0000000..64d6fc2
--- /dev/null
+++ b/model/checkpoints/umap_scaler.joblib
@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:99d118f18927210a11f1f35011f4770cb9bb87825e1f975e84b64c07d5d2c7e3
+size 719
diff --git a/model/framework/README.md b/model/framework/README.md
new file mode 100644
index 0000000..2660e90
--- /dev/null
+++ b/model/framework/README.md
@@ -0,0 +1 @@
+# Framework
diff --git a/model/framework/code/main.py b/model/framework/code/main.py
new file mode 100644
index 0000000..00b7ad4
--- /dev/null
+++ b/model/framework/code/main.py
@@ -0,0 +1,80 @@
+# imports
+import os
+import sys
+import csv
+import joblib
+from eosce.models import ErsiliaCompoundEmbeddings
+
+ROOT = os.path.abspath(os.path.dirname(__file__))
+
+# loading methods
+embedder = ErsiliaCompoundEmbeddings()
+f = os.path.join(ROOT, "..", "..", "checkpoints", "pca.joblib")
+pca = joblib.load(f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "umap.joblib")
+umap = joblib.load(f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "tsne.joblib")
+tsne = joblib.load(f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "pca_scaler.joblib")
+pca_scaler = joblib.load(f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "umap_scaler.joblib")
+umap_scaler = joblib.load(f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "tsne_scaler.joblib")
+tsne_scaler = joblib.load(f)
+
+# parse arguments
+input_file = sys.argv[1]
+output_file = sys.argv[2]
+
+# current file directory
+root = os.path.dirname(os.path.abspath(__file__))
+
+# read SMILES from .csv file, assuming one column with header
+with open(input_file, "r") as f:
+    reader = csv.reader(f)
+    next(reader)  # skip header
+    smiles_list = [r[0] for r in reader]
+
+print(len(smiles_list))
+
+# calculate embeddings
+X = embedder.transform(smiles_list)
+print(X.shape)
+
+# make projections
+X_pca = pca.transform(X)
+X_umap = umap.transform(X_pca)
+X_tsne = tsne.transform(X_pca)
+
+# scale projections
+X_pca = pca_scaler.transform(X_pca[:, :4])
+X_umap = umap_scaler.transform(X_umap)
+X_tsne = tsne_scaler.transform(X_tsne)
+
+# assemble dataset
+columns = [
+    "pca-1",
+    "pca-2",
+    "pca-3",
+    "pca-4",
+    "umap-1",
+    "umap-2",
+    "tsne-1",
+    "tsne-2"
+]
+
+outputs = []
+for i in range(len(smiles_list)):
+    outputs += [list(X_pca[i]) + list(X_umap[i]) + list(X_tsne[i])]
+
+#check input and output have the same lenght
+input_len = len(smiles_list)
+output_len = len(outputs)
+assert input_len == output_len
+
+# write output in a .csv file
+with open(output_file, "w") as f:
+    writer = csv.writer(f)
+    writer.writerow(columns)  # header
+    for o in outputs:
+        writer.writerow(o)
\ No newline at end of file
diff --git a/model/framework/examples/input.csv b/model/framework/examples/input.csv
new file mode 100644
index 0000000..cbe7799
--- /dev/null
+++ b/model/framework/examples/input.csv
@@ -0,0 +1,7 @@
+smiles
+Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
+Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl
+CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
+Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
+NCCCCCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
+N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O
\ No newline at end of file
diff --git a/model/framework/examples/output.csv b/model/framework/examples/output.csv
new file mode 100644
index 0000000..382afa6
--- /dev/null
+++ b/model/framework/examples/output.csv
@@ -0,0 +1,7 @@
+pca-1,pca-2,pca-3,pca-4,umap-1,umap-2,tsne-1,tsne-2
+0.13212287,-0.19542308,-0.2916619,-0.2888333,0.5780846,-0.06423554,0.4791197677372549,0.21428660422324053
+-0.23146814,-0.57871604,-0.43535072,-0.1606712,-0.36101064,0.015985645,-0.6554033820084824,0.3447642374510027
+-0.26164055,-0.25941575,-0.12090291,0.10000338,0.47730666,-0.2616297,-0.030169669595575203,-0.23973023516423084
+-0.29580748,-0.73668617,-0.40097132,0.07533693,0.17985097,-0.1667524,-0.1444122230032568,0.15878487626754803
+-0.277444,-0.5756773,-0.37384072,0.001398176,0.2723063,-0.6451861,0.05322885441134732,-0.5653115203705429
+-0.41157258,-0.28588584,-0.54373676,-0.15094301,-0.2752704,0.38801983,-0.5496900392582607,0.13595524463398795
diff --git a/model/framework/fit/00_fit.py b/model/framework/fit/00_fit.py
new file mode 100644
index 0000000..ea2b4ed
--- /dev/null
+++ b/model/framework/fit/00_fit.py
@@ -0,0 +1,62 @@
+import csv
+import os
+from sklearn.decomposition import PCA
+from sklearn.preprocessing import MinMaxScaler
+from umap import UMAP
+from openTSNE import TSNE
+from eosce.models import ErsiliaCompoundEmbeddings
+import joblib
+
+print("Done with imports")
+
+ROOT = os.path.abspath(os.path.dirname(__file__))
+
+with open(os.path.join(ROOT, "data", "chemdiv_100k_generalistic.csv"), "r") as f:
+    reader = csv.reader(f)
+    next(reader)
+    smiles_list = [row[2] for row in reader]
+
+print("Number of SMILES strings:", len(smiles_list))
+
+print("Calculating Ersilia Compound Embeddings...")
+embedder = ErsiliaCompoundEmbeddings()
+X = embedder.transform(smiles_list)
+
+print("Calculating PCA...")
+pca = PCA(n_components=100)
+pca.fit(X)
+X_pca = pca.transform(X)
+
+print("Calculating UMAP...")
+umap = UMAP(n_components=2, n_neighbors=50)
+umap.fit(X_pca)
+X_umap = umap.transform(X_pca)
+
+print("Calculating tSNE")
+tsne = TSNE(n_components=2, perplexity=100)
+tsne = tsne.fit(X_pca)
+X_tsne = tsne.transform(X_pca)
+
+print("Saving reducers")
+f = os.path.join(ROOT, "..", "..", "checkpoints", "pca.joblib")
+joblib.dump(pca, f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "umap.joblib")
+joblib.dump(umap, f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "tsne.joblib")
+joblib.dump(tsne, f)
+
+print("Scalers")
+pca_scaler = MinMaxScaler(feature_range=(-1, 1))
+umap_scaler = MinMaxScaler(feature_range=(-1, 1))
+tsne_scaler = MinMaxScaler(feature_range=(-1, 1))
+pca_scaler.fit(X_pca[:, :4])
+umap_scaler.fit(X_umap)
+tsne_scaler.fit(X_tsne)
+
+print("Saving scalers")
+f = os.path.join(ROOT, "..", "..", "checkpoints", "pca_scaler.joblib")
+joblib.dump(pca_scaler, f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "umap_scaler.joblib")
+joblib.dump(umap_scaler, f)
+f = os.path.join(ROOT, "..", "..", "checkpoints", "tsne_scaler.joblib")
+joblib.dump(tsne_scaler, f)
\ No newline at end of file
diff --git a/model/framework/fit/data/chemdiv_100k_generalistic.csv b/model/framework/fit/data/chemdiv_100k_generalistic.csv
new file mode 100644
index 0000000..e6fbd0f
--- /dev/null
+++ b/model/framework/fit/data/chemdiv_100k_generalistic.csv
@@ -0,0 +1,100001 @@
+name,inchikey,smiles
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diff --git a/model/framework/run.sh b/model/framework/run.sh
new file mode 100644
index 0000000..3f33f76
--- /dev/null
+++ b/model/framework/run.sh
@@ -0,0 +1 @@
+python $1/code/main.py $2 $3