TxGravity-30B-A6B-Open

Model Summary

TxGravity-30B-A6B-Open is a therapeutics-focused, task-specialized model built on the Gravity-30B-A5B base. It predicts a broad range of therapeutic properties β€” small-molecule ADMET, toxicity, drug–target interaction, protein–protein and peptide–MHC interaction, and more β€” by converting the Therapeutic Data Commons (TDC) benchmark tasks into an instruction format for LLMs, in the same spirit as Google's TxGemma.

TxGravity is co-developed by SK Biopharmaceuticals (SKBP) and Trillion Labs.

It is trained on TDC tasks reformatted as single-turn instructions (instruction β†’ answer), covering 57 tasks. Answers are formatted as (A)/(B) for binary classification or a normalized 000–1000 bin for regression.

This release is the open-license version, with any datasets restricted to non-commercial use excluded from training.

Property Value
Total Parameters 29.56B
Active Parameters ~6B
Architecture GravityMoE (DeepSeek-V3-compatible)
Layers 52
Routed / Shared Experts 64 (top-8) / 1
Context Length 8,192 tokens
Precision bf16
Base model Gravity-30B-A5B

⚠️ This is a task-specialized property predictor, not a general instruction-tuned or safety-aligned assistant. Its outputs are intended for the TDC-style therapeutic prediction prompts it was trained on. Predictions may be inaccurate, biased, or incomplete and must be independently verified before any experimental, clinical, or decision-making use.

Performance

Evaluated on the TDC therapeutic benchmark against a reproduced TxGemma-27B baseline. Over 60 comparable tasks: 16 wins / 26 ties / 18 losses (6 tasks excluded for lack of a paper-reported comparison). A win/loss requires the margin to exceed the tie threshold; otherwise the task is scored a tie.

Wins (16 tasks) β€” TxGravity beats TxGemma-27B on: bindingdb_ki, bindingdb_ic50, protein_sabdab, ppbr_az, caco2_wang, lipophilicity_astrazeneca, half_life_obach, clearance_hepatocyte_az, ld50_zhu, bioavailability_ma, buchwald_hartwig, drugcomb_css, drugcomb_loewe, drugcomb_zip, drugcomb_hsa, drugcomb_bliss β€” spanning binding affinity, ADMET, toxicity, and drug-combination synergy.

Highlights: bindingdb_ki PCC 0.750 vs -0.112, bindingdb_ic50 Spearman 0.766 vs 0.643, protein_sabdab MAE 0.969 vs 2.332, ld50_zhu MAE 0.651 vs 0.776.

Full results

Margin is TxGravity - TxGemma, in percentage points (%p) for score metrics or relative percent (%rel) for error metrics (MAE/MSE, lower is better). Up-arrow = higher is better, down-arrow = lower is better.

Task Metric N TxGravity TxGemma-27B Margin Verdict
bindingdb_ic50 Spearman ↑ 35725 0.7660 0.6430 +12.3%p WIN
bindingdb_ki PCC ↑ 11857 0.7500 -0.1120 +86.2%p WIN
bioavailability_ma AUROC ↑ 128 0.7490 0.6970 +5.2%p WIN
buchwald_hartwig PCC ↑ 791 0.8920 0.8550 +3.7%p WIN
caco2_wang MAE ↓ 182 0.4160 0.4660 +10.7%rel WIN
clearance_hepatocyte_az Spearman ↑ 243 0.3240 0.2910 +3.3%p WIN
drugcomb_bliss MAE ↓ 59708 3.7370 3.9280 +4.9%rel WIN
drugcomb_css MAE ↓ 59708 7.8380 9.4180 +16.8%rel WIN
drugcomb_hsa MAE ↓ 59708 3.5840 3.7880 +5.4%rel WIN
drugcomb_loewe MAE ↓ 59708 6.4130 7.6720 +16.4%rel WIN
drugcomb_zip MAE ↓ 59708 3.0610 3.4100 +10.2%rel WIN
half_life_obach Spearman ↑ 135 0.3600 0.2890 +7.1%p WIN
ld50_zhu MAE ↓ 1478 0.6510 0.7760 +16.1%rel WIN
lipophilicity_astrazeneca MAE ↓ 840 0.5700 0.5950 +4.2%rel WIN
ppbr_az MAE ↓ 559 8.2900 9.4180 +12.0%rel WIN
protein_sabdab MAE ↓ 99 0.9690 2.3320 +58.4%rel WIN
ames AUROC ↑ 1457 0.8410 0.8300 +1.1%p TIE
bbb_martins AUROC ↑ 406 0.9190 0.8970 +2.2%p TIE
bindingdb_patent PCC ↑ 49028 0.5410 0.5140 +2.7%p TIE
carcinogens_lagunin Accuracy ↑ 56 0.8750 0.8930 -1.8%p TIE
clearance_microsome_az Spearman ↑ 221 0.5000 0.4870 +1.3%p TIE
clintox AUROC ↑ 297 0.7610 0.7560 +0.5%p TIE
cyp1a2_veith AUPRC ↑ 2517 0.9310 0.9350 -0.4%p TIE
cyp2c19_veith AUROC ↑ 2534 0.8940 0.8910 +0.3%p TIE
cyp2c9_veith AUPRC ↑ 2419 0.7920 0.7820 +1.0%p TIE
cyp2d6_veith AUPRC ↑ 2626 0.6840 0.6620 +2.2%p TIE
cyp3a4_veith AUPRC ↑ 2467 0.8610 0.8410 +2.0%p TIE
dili AUROC ↑ 96 0.8930 0.8890 +0.4%p TIE
herg AUROC ↑ 132 0.8930 0.9000 -0.7%p TIE
herg_central AUROC ↑ 61379 0.8760 0.8830 -0.7%p TIE
herg_karim Accuracy ↑ 2690 0.7920 0.8000 -0.8%p TIE
hia_hou AUROC ↑ 117 0.9860 0.9860 +0.0%p TIE
hiv AUROC ↑ 8227 0.7640 0.7930 -2.9%p TIE
huri AUPRC ↑ 4204 0.8080 0.7920 +1.6%p TIE
mhc2_iedb_jensen AUROC ↑ 26856 0.8680 0.8500 +1.8%p TIE
pgp_broccatelli AUROC ↑ 245 0.9380 0.9320 +0.6%p TIE
sarscov2_3clpro_diamond AUROC ↑ 176 0.7470 0.7250 +2.2%p TIE
skin_reaction AUROC ↑ 82 0.6510 0.6370 +1.4%p TIE
tox21 AUROC ↑ 15600 0.8230 0.8430 -2.0%p TIE
toxcast AUROC ↑ 307282 0.8970 0.9050 -0.8%p TIE
vdss_lombardo Spearman ↑ 226 0.5820 0.5660 +1.6%p TIE
weber AUROC ↑ 9417 0.7180 0.7390 -2.1%p TIE
bindingdb_kd PCC ↑ 1630 0.5220 0.5960 -7.4%p LOSS
butkiewicz AUROC ↑ 401997 0.7540 0.8620 -10.8%p LOSS
cyp2c9_substrate_carbonmangels AUPRC ↑ 135 0.3460 0.4730 -12.7%p LOSS
cyp2d6_substrate_carbonmangels AUPRC ↑ 135 0.7080 0.7380 -3.0%p LOSS
cyp3a4_substrate_carbonmangels AUROC ↑ 135 0.6410 0.6950 -5.4%p LOSS
davis MSE ↓ 1064 0.7600 0.6430 -18.2%rel LOSS
disgenet MAE 10495 β€” β€” β€” excluded
gdsc1 PCC 35462 β€” β€” β€” excluded
gdsc2 PCC 18541 β€” β€” β€” excluded
kiba MSE ↓ 4537 0.6370 0.4600 -38.5%rel LOSS
leenay Spearman ↑ 1520 0.1510 0.2260 -7.5%p LOSS
mhc1_iedb_imgt_nielsen AUROC ↑ 37197 0.9200 0.9680 -4.8%p LOSS
mirtarbase Accuracy ↑ 160033 0.5550 0.8040 -24.9%p LOSS
oncopolypharmacology PCC ↑ 4647 0.5050 0.5690 -6.4%p LOSS
pampa_ncats AUROC ↑ 408 0.6630 0.7080 -4.5%p LOSS
phase1 AUROC 561 β€” β€” β€” excluded
phase2 AUROC 1279 β€” β€” β€” excluded
phase3 AUROC 1200 β€” β€” β€” excluded
sabdab_chen AUPRC ↑ 482 0.6580 0.7080 -5.0%p LOSS
sarscov2_vitro_touret AUROC ↑ 298 0.4580 0.5300 -7.2%p LOSS
solubility_aqsoldb MAE ↓ 1997 0.8550 0.8050 -6.2%rel LOSS
tap MAE ↓ 240 5.4400 4.7850 -13.7%rel LOSS
uspto Accuracy ↑ 221648 0.0000 0.0880 -8.8%p LOSS
uspto_yields PCC ↑ 170728 -0.0571 0.1860 -24.3%p LOSS

Also included in this repo as summary.csv.

Usage

from transformers import AutoModelForCausalLM, AutoTokenizer
tok = AutoTokenizer.from_pretrained("trillionlabs/TxGravity-30B-A6B-Open")
model = AutoModelForCausalLM.from_pretrained(
    "trillionlabs/TxGravity-30B-A6B-Open", dtype="bfloat16", device_map="auto")

messages = [{"role": "user", "content": "<TDC-formatted instruction here>"}]
ids = tok.apply_chat_template(messages, add_generation_prompt=True, return_tensors="pt").to(model.device)
out = model.generate(ids, max_new_tokens=16)
print(tok.decode(out[0][ids.shape[1]:], skip_special_tokens=True))

The model expects TDC-style prompts and answers in TDC format: (A)/(B) for classification, or a 000–1000 normalized bin for regression.

License

Apache 2.0

Citation

@misc{txgravity2026,
  title        = {TxGravity-30B-A6B-Open},
  author       = {SK Biopharmaceuticals and Trillion Labs},
  year         = {2026},
  howpublished = {\url{https://huggingface.co/trillionlabs/TxGravity-30B-A6B-Open}}
}

This model builds on the Therapeutic Data Commons (TDC) benchmark:

@article{huang2021therapeutics,
  title   = {Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development},
  author  = {Huang, Kexin and Fu, Tianfan and Gao, Wenhao and Zhao, Yue and Roohani, Yusuf and Leskovec, Jure and Coley, Connor W and Xiao, Cao and Sun, Jimeng and Zitnik, Marinka},
  journal = {Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks},
  year    = {2021}
}
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