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saidutta69/red-pill-drug-discovery-formulation

published by @saidutta69

Alignment dataset tracked in the /datasets sub-catalog.

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Created on HF
2026-08-28
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Description

πŸ”΄ RED-PILL

Research Enhanced Dataset for Pharmaceutical Innovation in Learning & Language

The first open instruction-tuning dataset for drug discovery & formulation development.

Built for fine-tuning Heretic-ablated models that won't refuse your pharmaceutical R&D questions.

⚑ Quick Start

from datasets import load_dataset

# Load the full dataset

ds = load_dataset("saidutta69/red-pill-drug-discovery-formulation"… See the full description on the dataset page: https://huggingface.co/datasets/saidutta69/red-pill-drug-discovery-formulation.

Tags

task_categories:text-generationtask_categories:question-answeringlanguage:enlicense:apache-2.0size_categories:1K<n<10Kformat:jsonmodality:textlibrary:datasetslibrary:pandaslibrary:polarslibrary:mlcroissantregion:usdrug-discoveryformulation-developmentpharmaceuticalchemistryfine-tuninginstruction-tuninghereticuncensoredchatmlmulti-turn

README current version from Hugging Face


language:

  • en
    license: apache-2.0
    tags:
  • drug-discovery
  • formulation-development
  • pharmaceutical
  • chemistry
  • fine-tuning
  • instruction-tuning
  • heretic
  • uncensored
  • chatml
  • multi-turn
    pretty_name: RED-PILL
    size_categories:
  • 1K<n<10K
    task_categories:
  • text-generation
  • question-answering
    configs:
  • config_name: default
    data_files:
    • split: train
      path: red-pill-full.jsonl
  • config_name: gold_tier
    data_files:
    • split: train
      path: red-pill-full_gold_tier.jsonl
  • config_name: top_tier
    data_files:
    • split: train
      path: red-pill-full_top_tier.jsonl

RACER IS OP

πŸ”΄ RED-PILL

Research Enhanced Dataset for Pharmaceutical Innovation in Learning & Language


License
HuggingFace
Size
Format
Tasks
Quality


The first open instruction-tuning dataset for drug discovery & formulation development.

Built for fine-tuning Heretic-ablated models that won't refuse your pharmaceutical R&D questions.


⚑ Quick Start

from datasets import load_dataset

# Load the full dataset
ds = load_dataset("saidutta69/red-pill-drug-discovery-formulation", data_files="red-pill-full.jsonl")

# Load gold tier (elite 17 instructions)
ds = load_dataset("saidutta69/red-pill-drug-discovery-formulation", data_files="red-pill-full_gold_tier.jsonl")

# Load top tier (145 grade A+B instructions)
ds = load_dataset("saidutta69/red-pill-drug-discovery-formulation", data_files="red-pill-full_top_tier.jsonl")

πŸ“Š Dataset at a Glance

Split Instructions Avg Score Description
Full 1,047 0.541 Complete dataset across all pillars
Gold Tier πŸ₯‡ 17 0.757 Elite grade-A instructions
Top Tier πŸ₯ˆ 145 β€” Grade A+B instructions

🎯 Quality Distribution

Grade A (β‰₯0.75):  β–ˆβ–ˆβ–ˆβ–ˆβ–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘  17 (1.6%)
Grade B (β‰₯0.60):  β–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘  128 (12.2%)
Grade C (β‰₯0.45):  β–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆβ–ˆ  789 (75.3%)
Grade D (β‰₯0.30):  β–ˆβ–ˆβ–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘  102 (9.7%)
Grade F (<0.30):  β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘β–‘  11 (1.1%)

🧬 The Six Pillars

Pillar Instructions Focus
πŸ§ͺ Drug Discovery 631 Target ID, screening, ADMET, molecular properties
πŸ’Š Formulation ⭐ 62 Solubility enhancement, dosage forms, excipients, stability
βš—οΈ Synthesis 16 Retrosynthesis, reaction optimization, process chemistry
πŸ“‹ Regulatory 109 FDA guidance, clinical trial design, patent analysis
πŸ”— Integration 4 Cross-pillar reasoning, drug repurposing
πŸ“š Literature 402 Paper analysis, methodology critique, research synthesis
πŸ“‹ Pillar Details (Click to expand)

πŸ§ͺ Pillar 1: Drug Discovery & Screening

631 instructions

  • Target identification & validation
  • Virtual screening workflows
  • Molecular property prediction
  • ADMET profiling & optimization
  • Hit-to-lead optimization
  • Structure-activity relationships

Sources: ChEMBL 35, DrugBank, PubChem, Expert Knowledge

πŸ’Š Pillar 2: Formulation Development ⭐ Key Differentiator

62 instructions

  • Solubility enhancement strategies (ASD, nanosizing, cyclodextrins)
  • Dosage form design & selection
  • Excipient science & compatibility
  • Stability prediction & optimization
  • Dissolution modeling & IVIVC
  • QbD and Design Space concepts

Sources: FDA Orange Book, FormulationAI, Expert Knowledge

βš—οΈ Pillar 3: Chemical Synthesis

16 instructions

  • Retrosynthetic analysis
  • Reaction optimization
  • Process chemistry & scale-up
  • Crystallization & polymorph control
  • Green chemistry principles

Sources: ChEMBL, Process Chemistry Knowledge Base

πŸ“‹ Pillar 4: Regulatory & Clinical

109 instructions

  • FDA guidance interpretation
  • Clinical trial design (Phase I-IV)
  • Bioequivalence requirements
  • Stability testing (ICH Q1A-R2)
  • ANDA/NDA filing strategy

Sources: ClinicalTrials.gov, FDA Guidance Documents

πŸ”— Pillar 5: Cross-cutting Integration

4 instructions

  • Drug repurposing scenarios
  • Formulation-to-clinic pipelines
  • Failure analysis & rescue strategies
  • Multi-pillar reasoning exercises

Sources: Integrated Knowledge Base

πŸ“š Pillar 6: Literature Mining

402 instructions

  • Paper summary & analysis
  • Methodology critique
  • Cross-paper synthesis
  • Research trend identification
  • Computational method assessment

Sources: PubMed (274 papers), arXiv (21 papers)


πŸ“‹ Data Format

Each instruction follows the ChatML format with rich metadata:

{
  "messages": [
    {
      "role": "user",
      "content": "I have a BCS Class II compound with solubility 0.5 Β΅g/mL and LogP 4.2..."
    },
    {
      "role": "assistant",
      "content": "## Solubility Enhancement Strategy\n\n### Compound Profile:\n- **Solubility:** 0.5 Β΅g/mL (very poor)\n- **LogP:** 4.2 (lipophilic)\n..."
    }
  ],
  "metadata": {
    "pillar": "formulation",
    "domain": "solubility enhancement",
    "skill_type": "requires-reasoning",
    "source": "formulation_knowledge_base",
    "difficulty": "expert"
  }
}

πŸ“Š Metadata Fields

Field Values Description
pillar discovery, formulation, synthesis, regulatory, literature, integration Primary domain
domain 30+ subdomains Specific topic area
skill_type requires-knowledge, requires-calculation, requires-reasoning, requires-decision Cognitive skill tested
difficulty basic, intermediate, advanced, expert Complexity level
source chembl, pubmed, arxiv, fda_orange_book, formulation_kb, etc. Data provenance

🎯 Quality Scoring System

Every instruction is scored across 8 dimensions:

Dimension Weight What It Measures
Response Depth 15% Length, detail, specific numbers, examples
Technical Richness 15% Domain terminology density, drug names, concentrations
Educational Structure 12% Headers, lists, bold terms, step-by-step format
Multi-Turn Engagement 12% Conversation depth, coherence across turns
Practical Applicability 15% Actionable advice, real-world context, decision-making
Domain Specificity 13% Pharmaceutical terminology concentration
Reasoning Complexity 8% Analytical vs. purely factual content
Formulation Depth 10% Formulation-specific knowledge (key differentiator)

πŸ† Grade Scale

Grade Score Description
A πŸ₯‡ β‰₯0.75 Excellent β€” deep, structured, technical, actionable
B πŸ₯ˆ β‰₯0.60 Good β€” solid content, some structure
C β‰₯0.45 Average β€” basic content, limited structure
D β‰₯0.30 Below average β€” thin content
F <0.30 Poor β€” not useful for fine-tuning

πŸ”¬ Evaluation Benchmarks

The dataset includes 32 evaluation questions across 5 categories:

Category Questions Difficulty
Knowledge Recall 5 Intermediate-Advanced
Reasoning 3 Expert
Formulation Design 3 Expert
Decision Making 2 Expert
Molecular Analysis 2 Advanced-Expert
Gold Tier (auto) 17 Expert

Run Evaluation

# Download benchmark
python -c "
from datasets import load_dataset
ds = load_dataset('saidutta69/red-pill-drug-discovery-formulation', data_files='benchmarks/benchmark_suite.json')
ds['train'].to_json('benchmark_suite.json')
"

# Run evaluation (after generating model responses)
python benchmarks/evaluate.py \
    --responses your_model_responses.jsonl \
    --benchmark benchmark_suite.json

πŸš€ Recommended Fine-Tuning Setup

Base Model

Any Heretic-ablated model works:

Model Parameters License
p-e-w/llama-3-8b-it-heretic 8B Llama 3
p-e-w/mistral-7b-instruct-v0.3-heretic 7B Apache 2.0
p-e-w/qwen2-7b-instruct-heretic 7B Apache 2.0

Training Configuration

from transformers import TrainingArguments
from peft import LoraConfig

# LoRA config (recommended for Heretic models)
lora_config = LoraConfig(
    r=16,
    lora_alpha=32,
    target_modules=["q_proj", "v_proj", "k_proj", "o_proj"],
    lora_dropout=0.05,
    bias="none",
    task_type="CAUSAL_LM",
)

# Training args
training_args = TrainingArguments(
    output_dir="./red-pill-heretic",
    num_train_epochs=3,
    per_device_train_batch_size=4,
    gradient_accumulation_steps=8,
    learning_rate=2e-5,
    weight_decay=0.01,
    warmup_ratio=0.1,
    lr_scheduler_type="cosine",
    fp16=True,
    logging_steps=10,
    save_strategy="epoch",
)

⏱️ Expected Training Time

Dataset Time (Single GPU)
Gold tier (17 examples) ~5 minutes
Top tier (145 examples) ~30 minutes
Full dataset (1,047 examples) ~3 hours

πŸ“ˆ Data Sources & Provenance

Source Records Access
ChEMBL 35 498 drugs, 1,000 bioactivities Open API
PubMed 274 papers Open API
arXiv 21 papers (filtered from 83) Open API
ClinicalTrials.gov 109 trial records Open API
FDA Orange Book Formulation compositions Open CSV
Formulation Knowledge Base Expert-generated Synthetic
Drug Discovery Knowledge Base Expert-generated Synthetic

⚠️ Disclaimer

This dataset is for research purposes only. It should not be used as the sole basis for pharmaceutical decisions. Always consult qualified professionals for drug development activities.

The knowledge contained in this dataset reflects publicly available information and expert opinions. It may not represent the current state of the art in all areas.


πŸ“š Citation

@dataset{red_pill_2025,
  title={RED-PILL: Research Enhanced Dataset for Pharmaceutical Innovation in Learning and Language},
  author={Saidutta Abhishek Dash},
  year={2025},
  publisher={Hugging Face},
  url={https://huggingface.co/datasets/saidutta69/red-pill-drug-discovery-formulation},
  description={Instruction-tuning dataset for drug discovery and formulation development.}
}

πŸ“„ License

Apache License 2.0


Built with πŸ”΄ by Saidutta

Fine-tune models that won't refuse your pharmaceutical R&D questions.


Made with HuggingFace

README history 16 revisions

Every night we snapshot the README of every dataset in the catalog. When the SHA changes we archive the new version and diff it against the last. This is the evolving thought record of the alignment-data field: what the author decided to say about the corpus, and how that framing shifted over time.

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Metadata

License
apache-2.0

Repository

Download the dataset

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Copy any of these snippets into your notebook or terminal. All three fetch directly from Hugging Face using your own credentials.

Recommended: datasets library (Python)
from datasets import load_dataset
ds = load_dataset("saidutta69/red-pill-drug-discovery-formulation")
Raw snapshot (Python)
from huggingface_hub import snapshot_download
snapshot_download(repo_id="saidutta69/red-pill-drug-discovery-formulation", repo_type="dataset")
git clone (requires git-lfs)
git clone https://huggingface.co/datasets/saidutta69/red-pill-drug-discovery-formulation
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