L1 ⚛ L1-305 ⊙ Testnet

Implicit Solvation Models (PCM, COSMO, SMD)

Computational Chemistry · Continuum dielectric solvent models

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⬇ L1-305.md

# ⚛ L1 Principle — Implicit Solvation Models (PCM, COSMO, SMD) **ID:** `L1-305` · **Status:** ⊙ Testnet (genesis catalog) > **🌐 Domain:** Computational Chemistry — *Continuum dielectric solvent models* > **🎯 Problem class:** linear inverse · **🧮 Solution space:** solvation free energy > **📡 Carrier:** electron · **🌫 Noise:** gaussian > **⚖ Difficulty (δ):** 3 · **⛓ Block:** 41554114 --- ## 🧠 1. Introduction **Implicit Solvation Models (PCM, COSMO, SMD)** is a **linear inverse problem** whose unknown lives in **solvation free energy** space, within the **Continuum dielectric solvent models** sub-domain of **Computational Chemistry**. Measurements consist of electrons collected by an electron detector via a **solvation free energy** sensing mechanism. The forward operator applies, in order: E · cavity tessellate operator; E · reaction field operator; a fixed-point or gradient iteration on the unknown; O · DG solv operator. Observations are corrupted by additive Gaussian noise. Well-posed; model error dominates over numerical error. ## ⚙ 2. Forward Model Physical chain: **x** → E · cavity tessellate → E · reaction field → O · DG solv → **y** (detector). ``` y = `O.DG_solv` `E.reaction_field` `E.cavity_tessellate` x + n, n ~ 𝒩(0, σ²) ``` **Measurement DAG:** | Primitive | What it does | |---|---| | `E.cavity_tessellate` | E · cavity tessellate operator | | `E.reaction_field` | E · reaction field operator | | `O.DG_solv` | O · dg solv operator | **🛠 Solver components** _(used inside the solver, not in the forward equation)_: | Primitive | What it does | |---|---| | `O.iter` | A fixed-point or gradient iteration on the unknown | ## 🔬 3. Physics Fingerprint | Property | Value | |---|---| | Domain | Computational Chemistry | | Sub domain | Continuum dielectric solvent models | | Carrier | electron | | Problem class | linear_inverse | | Solution space | solvation_free_energy | | Noise model | gaussian | | Integration axis | spatial | | Difficulty delta | 3 | | L dag | 3.2 | ## 📡 4. Measurement Model Well-posed; model error dominates over numerical error. | Metric | Value | |---|---| | Metric | DG_solv_error_kcal_mol | | Secondary | pKa_shift_error | ## 📏 5. Operating Range (Ω) **Center problem class:** `implicit_solvation` · **Forward operator:** `implicit_solvation_forward` **Center point:** | Parameter | Unit | Value | |---|---|---| | Method | — | SMD/B3LYP | | N atoms | — | 20 | | Solvent | — | water | | Cavity type | — | UFF | **Allowed bounds:** | Parameter | Unit | Range | |---|---|---| | Method | — | PCM, CPCM, COSMO, SMD | | N atoms | — | 2 – 1000 | | Solvent | — | water, ethanol, DMSO, toluene, hexane | ## 🎯 6. Tolerance (ε) **Center tolerance:** DG_solv <= 0.5 kcal/mol | Metric | Range | |---|---| | Dg solv error kcal mol | 0.2 – 10 | ## ⚖ 7. Hardness Function Hardness scales as **`epsilon_fn`** on **DG_solv_error_kcal_mol**, with κ = `150` and δ = `3`. ## 💾 8. Reference Dataset - **primary** · weight 1.0 · IPFS _(not pinned yet)_ ## 9. On-chain Registration - **Chain hash:** `0x697c934e49e8a10fc2afe375fff87a3b64934aca165412190beffe17ba6f6296` - **Chain tx hash:** `0x68fcc5c4295f37d808c51df313df43a339cdc1ce4eac20ba5c0884721f6a5c62` - **Chain block:** `41554114` --- ## File Mapping This bundle consists of: `L1-305.md`, `L1-305.json`. | File | Role | How to regenerate | |------|------|-------------------| | `L1-305.md` | Source of truth — edit this | Human or LLM | | `L1-305.json` | Structured metadata for the registry | LLM regenerates from the sections above | **Prompt for your LLM after editing this Markdown:** > Read the attached Markdown. Regenerate the sibling `.json` so every field matches. > Preserve the schema documented in the rows above. > Output each file in its own fenced code block tagged with the filename. > Output only the JSON object. _This Markdown was auto-synthesized from the catalog row for `L1-305`._ _Edit it, regenerate the JSON, and submit at [/submit](/submit) to claim the artifact._

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Read the attached Markdown (L1-305.md).
Regenerate L1-305.json so every field matches the Markdown.
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L2-305-001 Implicit Solvation Models (PCM, COSMO, SMD) Mismatch-Only Spec

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📋 JSON metadata

{
  "artifact_id": "L1-305",
  "chain_block": 41554114,
  "chain_hash": "0x697c934e49e8a10fc2afe375fff87a3b64934aca165412190beffe17ba6f6296",
  "chain_tx_hash": "0x68fcc5c4295f37d808c51df313df43a339cdc1ce4eac20ba5c0884721f6a5c62",
  "domain": "Computational Chemistry",
  "hardness_fn": {
    "delta": 3,
    "kappa": 150,
    "metric": "DG_solv_error_kcal_mol",
    "type": "epsilon_fn"
  },
  "initiator_dataset": [
    {
      "ipfs_cid": null,
      "license_hash": null,
      "name": "primary",
      "weight": 1.0
    }
  ],
  "layer": "L1",
  "observable_profile": {
    "metric": "DG_solv_error_kcal_mol",
    "regime": "Well-posed; model error dominates over numerical error.",
    "secondary": "pKa_shift_error"
  },
  "physics_fingerprint": {
    "L_DAG": 3.2,
    "carrier": "electron",
    "difficulty_delta": 3,
    "domain": "Computational Chemistry",
    "integration_axis": "spatial",
    "noise_model": "gaussian",
    "primitives": [
      "E.cavity_tessellate",
      "E.reaction_field",
      "O.iter",
      "O.DG_solv"
    ],
    "problem_class": "linear_inverse",
    "sensing_mechanism": "solvation_free_energy",
    "solution_space": "solvation_free_energy",
    "sub_domain": "Continuum dielectric solvent models",
    "title": "Implicit Solvation Models (PCM, COSMO, SMD)"
  },
  "size_tiers": {
    "allowed_forward_operators": [
      "implicit_solvation_forward"
    ],
    "allowed_omega_dimensions": [
      "N_atoms",
      "solvent",
      "method",
      "cavity_type"
    ],
    "allowed_problem_classes": [
      "implicit_solvation"
    ],
    "center_spec": {
      "epsilon_fn_center": "DG_solv \u003c= 0.5 kcal/mol",
      "forward_operator": "implicit_solvation_forward",
      "input_format": "measurement_only",
      "omega": {
        "N_atoms": 20,
        "cavity_type": "UFF",
        "method": "SMD/B3LYP",
        "solvent": "water"
      },
      "problem_class": "implicit_solvation"
    },
    "epsilon_bounds": {
      "DG_solv_error_kcal_mol": [
        0.2,
        10
      ]
    },
    "omega_bounds": {
      "N_atoms": [
        2,
        1000
      ],
      "method": [
        "PCM",
        "CPCM",
        "COSMO",
        "SMD"
      ],
      "solvent": [
        "water",
        "ethanol",
        "DMSO",
        "toluene",
        "hexane"
      ]
    }
  },
  "staked_pwm": 0.0,
  "status": "testnet",
  "sub_domain": "Continuum dielectric solvent models",
  "title": "Implicit Solvation Models (PCM, COSMO, SMD)"
}

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