Datasets:

liuganghuggingface
/

demodiff_downstream

smiles stringlengths 4 725	score float64 0 1
CC(C)(C)NCC(O)COC(=O)c1cccc(N)c1	0.577114
CC(C)[C@@H](C[C@H](O)c1ccccc1)[C@@H](C)O	0.590164
Cc1cccc([C@H](O)C[NH2+][C@H](C)C2(C)CC2)c1	0.533333
OCc1cc(C(O)CNCc2cccc(CNCC(O)c3ccc(O)c(CO)c3)c2)ccc1O	0.509804
COC(=O)c1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1	0.536082
COc1ccc(OC)c(C(O)C(C)NC(C)(C)C)c1	0.529412
Cc1ccc(O)c(C(=O)NC[C@H]2CCC[C@@H](O)C2)c1	0.507042
COc1ccc(C(C)(C)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2F)cc1	0.527132
CCC(C)(C)NCC(O)COC(=O)c1ccccc1F	0.525822
Cc1ccc(OC(C)C(O)CNC(C)C)cc1C	0.545455
Oc1ccc2c(c1)CCNC2	0.533333
CCNC[C@H](O)c1cccc(O)c1	0.74359
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1	0.557214
Oc1cccc2c1CCNC2	0.567901
CC(C)(C)NCC(O)COC(=O)c1ccc(F)cc1	0.577114
C[C@H](O)COc1ccccc1[C@@H](C)O	0.511111
CC(C)(C)c1cccc(C(C)(C)C)c1O	0.574713
CCN(CC)C(=O)/C=C/c1ccc(O)c(O)c1	0.505051
CC[C@@H](C#N)[C@H](O)c1ccc(CC(C)C)cc1	0.533333
Cc1ccc(C(O)CNc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1	0.536082
CC()c1ccccc1O	0.553459
C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1	0.511628
Oc1ccc2c(c1O)CC[C@@H](NCC1CC(F)(F)C1)[C@@H]2O	0.52968
CC[C@@H](C)[C@H](O)c1ccc(COC)cc1	0.546448
COC(=O)[C@H](c1ccccc1O)[C@@]1(C)CCCCN1	0.560386
OCc1cc(C(O)CNCCc2ccc(Nc3ccc4c(c3)CCC4)cc2)ccc1O	0.541667
OCc1cc(C(O)CN[C@H]2CC[C@H](NCC(O)c3ccc(O)c(CO)c3)CC2)ccc1O	0.541667
CSc1ccc(Nc2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)cc1	0.544803
CC(C)NC[C@H](O)COc1ccc(O)cc1	0.550265
CC[C@H](C)[C@@H](CO)c1ccccc1C	0.511111
CC(C)c1ccc(O)c(CC[C@@H]2[C@@H](C)CC[C@H](O)C2(C)C)c1	0.540541
Cc1cc([N+](=O)[O-])ccc1C(=O)OCC(O)CNC(C)(C)C	0.547945
CCC(C)c1ccc(O)c(N)c1	0.533333
CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1	0.537634
CCCNC(=O)CN(C)c1ccc([C@H](C)O)c(O)c1	0.521739
CS(=O)(=O)Nc1cc([C@@H](O)CN)ccc1O	0.6
CC(C)(C)NCC(O)COC(=O)c1ccc(O)cc1	0.698413
O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1	0.530612
C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1	0.533333
CC(C)(C)NCC(O)COC(=O)c1ccc([N+](=O)[O-])cc1	0.537037
NCCc1ccc(O)c(C2CCCCC2)c1	0.5625
CCCC1CCN([C@@H](C)[C@@H](O)c2ccc(O)cc2)CC1	0.511416
CC[C@H](C)[NH+](C)C[C@H](O)c1ccc(C#N)cc1	0.505051
CC(C)(O)c1ccc2c(c1)CC1CNCC2C1	0.545455
CC(C)COC(=O)/C=C/c1ccc(O)c(O)c1	0.505051
CC(C)(C)NCC(O)COC(=O)c1ccc(C=O)cc1	0.57971
NC(=O)c1cc(C(O)CNCC2COc3ccccc3O2)ccc1O	0.53012
CC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1	0.517413
CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O	0.502165
NCC(O)c1cc(O)c(O)c(F)c1	0.51462
CC(C)(C)CC(C)(C)c1ccc(O)cc1	0.564972
C[C@@H](O)c1ccc(N(C)[C@@H](C)CC#N)cc1O	0.571429
CC1=CC(C)(C)Nc2ccc(O)cc21	0.574713
Cc1c(O)cc(O)cc1[C@H](C)[C@@H](C)O	0.561404
CCCN[C@@H]1[C@H](CCC)Cc2cccc(O)c2[C@@H]1CCC	0.540541
Cc1cc(O)c(C(C)(C)C)cc1O	0.557576
C[C@@H]1SC(c2ccccc2O)=N[C@H]1CO	0.507937
CC[C@@H](C#N)[C@@H](O)c1cc(C)ccc1C	0.52459
C[C@H](Cc1ccccc1)NC[C@H](O)c1cc(O)cc(O)c1	0.56621
CCc1ccc(O)c(C(=O)N[C@H]2CCO[C@H]2C)c1	0.529412
CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O	0.505051
CC(C)(C)c1cc(/C=C/c2ccc(O)cc2)ccc1O	0.518519
CS[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N	0.55914
CC(C)(CO)NC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	0.53012
CC(C)(C)NCC(O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl	0.522523
C[C@H](O)c1ccccc1OC[C@@H](C)O	0.511111
Cc1cc(C(C)(C)C)cc(C)c1CCN	0.502732
Cc1ccc(C(=O)C(C)NC(C)(C)C)cc1	0.568306
CC(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1	0.743169
C[C@@H]1CNC[C@H]2Cc3ccc(CO)cc3N21	0.5625
CCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1	0.529101
CC(C)(C)c1cc(N2CCC(=O)NC2=O)ccc1O	0.54902
CC(C)(C)NC[C@H](O)COc1cccc2c1C[C@@H](O)[C@@H](O)C2	0.611111
CNC[C@@H](O)c1ccc(O)c(O)c1F	0.619048
CC(C)(C)c1cc(-c2cc(CO)c(O)c(C(C)(C)C)c2)cc(CO)c1O	0.504065
CC(C)NC[C@H](O)COc1ccc(O)c(O)c1	0.5625
CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(O)c1	0.504505
Oc1cccc2c1CCC1NCCCC21	0.580645
CC(NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1	0.520833
OCc1cc(C(O)CNCCCCCCCCCCCc2ccccc2)ccc1O	0.55914
NC[C@@H](O)c1ccc(O)c(O)c1	0.641026
NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1	0.509804
CC(C)(C)NCC(O)COc1ccc2c(c1)[C@@H]1CCCC[C@H]21	0.519481
CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O	0.514056
CCc1ccc(OCC(O)CNC(C)C)cc1	0.525253
C[C@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1	0.540541
C[C@@H](Cc1cccc(N)c1)NC[C@H](O)c1cc(O)cc(O)c1	0.551111
CC(C)(CCc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2	0.521073
CC#CCN[C@H](C)c1cc(C)ccc1OC	0.520833
C=CCCCN(C)C(=O)c1cc(CC)ccc1O	0.537313
C=CC[C@H]1c2c(O)cccc2CC[C@H]1NCCC	0.54902
CCC(NC1CCCC1)C(O)c1ccc(O)c(O)c1	0.588235
OC[C@H]1N[C@H](c2ccc(O)cc2)[C@@H](O)[C@@H]1O	0.550265
CCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1	0.568627
CC(=O)c1ccc(O)c(CC(O)CO)c1	0.654971
CCC(C)(C)c1ccc(O)cc1	0.567901
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1	0.576577
CC(C)(C)OC(=O)CCc1ccc(O)cc1O	0.571429
CC(C)[C@@H](NC[C@H](O)c1ccc(F)cc1)c1cccnc1	0.515556
OCc1cc(C(O)CNCCCCNCC(O)c2ccc(O)c(CO)c2)ccc1O	0.577778

End of preview. Expand in Data Studio

Paper: Graph Diffusion Transformers are In-Context Molecular Designers Code: https://github.com/liugangcode/DemoDiff

DemoDiff Downstream Context Data

This dataset contains context data for the DemoDiff project, a diffusion-based molecular foundation model for in-context inverse molecular design. It provides contextual examples to guide molecular generation, enabling few-shot molecular design across diverse chemical tasks without task-specific fine-tuning.

Structure

Each task is organized as a separate folder in the repository root:

tasks/
├── Albuterol_Similarity/
│   ├── positive.csv
│   ├── medium.csv
│   └── negative.csv
├── Amlodipine_MPO/
│   ├── positive.csv
│   ├── medium.csv
│   └── negative.csv
└── ... (other tasks)

Downloads last month: 155

Size of downloaded dataset files:

875 kB

Size of the auto-converted Parquet files:

470 kB

Number of rows:

12,350

Models trained or fine-tuned on liuganghuggingface/demodiff_downstream

liuganghuggingface/DemoDiff-0.7B

Graph Machine Learning • Updated 12 days ago • 7

Collection including liuganghuggingface/demodiff_downstream

Demodiff

Collection

Collection of demodiff related • 3 items • Updated 13 days ago