jablonkagroup/ChemFuse
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SMILES string | MW float64 | HBD int64 | HBA int64 | PSA float64 | ROTB int64 | AROM int64 | ALERTS int64 | ALOGP float64 | QED float64 | regime string | dataset string |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@H](C1:C:C:C:C:C:1Cl)N1CCC2:S:C:C:C:2C1 | 321.829 | 0 | 3 | 29.54 | 3 | 2 | 1 | 3.6739 | 0.807761 | low | data1 |
OC1(C#CC2:C:C:C(C3:C:C:C:C:C:3):C:C:2)CN2CCC1CC2 | 303.405 | 1 | 2 | 23.47 | 1 | 2 | 1 | 3.1618 | 0.818112 | low | data1 |
COC1:C:C:C(C2:C:O:C3:C:C(OC):C:C(OC):C:3:C:2=O):C:C:1 | 312.321 | 0 | 5 | 57.9 | 4 | 3 | 0 | 3.4858 | 0.737883 | low | data1 |
OC1:N:C:N:C2:S:C:C(C3:C:C:S:C:3):C:1:2 | 234.305 | 1 | 3 | 46.01 | 1 | 3 | 0 | 3.1254 | 0.703281 | low | data1 |
O=C1CCCCCN1 | 113.16 | 1 | 1 | 29.1 | 0 | 0 | 0 | 0.6766 | 0.491365 | low | data1 |
CCCSC1:N:C:C:C:C:1C(=O)N1CCCC1C1:C:C:N:C:C:1 | 327.453 | 0 | 4 | 46.09 | 5 | 2 | 1 | 3.956 | 0.780014 | low | data1 |
NC1:C:C:C(C2:N:C3:C:C:C(O):C:C:3:S:2):C:C:1 | 242.303 | 2 | 3 | 59.14 | 1 | 3 | 1 | 3.2511 | 0.643848 | low | data1 |
CNCC[C@@H](OC1:C:C:C:C:C:1C)C1:C:C:C:C:C:1 | 255.361 | 1 | 2 | 21.26 | 6 | 2 | 0 | 3.72462 | 0.848995 | low | data1 |
COC1:C:N:C(C2:C:C:C:C:N:2):N:C:1N(C)C | 230.271 | 0 | 5 | 51.14 | 3 | 2 | 0 | 1.6132 | 0.801456 | low | data1 |
CNC1=NC2:N:C:C:C:C:2C(C2:N:C:C:O:2)=NC1C1:C:C:C:S:1 | 323.381 | 1 | 4 | 75.67 | 2 | 3 | 0 | 2.9728 | 0.786447 | low | data1 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | 314.469 | 0 | 2 | 34.14 | 1 | 0 | 0 | 4.7235 | 0.701319 | low | data1 |
N#CC1:C:C:C:C:C:1OC1:C:C:C(C(=O)NCC2:C:C:N:C:C:2):C:C:1 | 329.359 | 1 | 4 | 75.01 | 5 | 3 | 0 | 3.67558 | 0.774659 | low | data1 |
CN(C)C1:C:C:N:C2:S:C(C(=O)NCC3:C:C:C:C:C:3):C(N):C:1:2 | 326.425 | 2 | 4 | 71.25 | 4 | 3 | 0 | 2.8745 | 0.773204 | low | data1 |
O=C1NC2:C:C:C:C:C:2B(O)N1C1:C:C:C:C:C:1 | 238.055 | 2 | 2 | 52.57 | 1 | 2 | 1 | 1.4262 | 0.738029 | low | data1 |
N#CN=C(N)C1:S:C(NC2:C:C:C:C:C:2):N:C:1N | 258.31 | 3 | 5 | 113.11 | 3 | 2 | 3 | 1.65528 | 0.439882 | low | data1 |
CC(NC1:N:C:N:C2:C:C:C:C:C:1:2)C1:C:C:C:C:C:1 | 249.317 | 1 | 3 | 37.81 | 3 | 3 | 0 | 3.8029 | 0.766777 | low | data1 |
CC(C)C1:C:C:C2:O:C3:N:C(N):C(C(=O)O):C:C:3:C(=O):C:2:C:1 | 298.298 | 2 | 6 | 106.42 | 2 | 3 | 1 | 2.745 | 0.704422 | low | data1 |
COC1:C:C:C:C:C:1CN1:C(C):N:C2:C:C:C:C:C:2:1 | 252.317 | 0 | 2 | 27.05 | 3 | 3 | 0 | 3.40162 | 0.714007 | low | data1 |
NC(CC1:C:[NH]:C2:C:C:C:C:C:1:2)C(=O)O | 204.229 | 3 | 3 | 79.11 | 3 | 2 | 0 | 1.1223 | 0.700584 | low | data1 |
C1:C:C:C(NC2:C:C(NC3:C:C:C:C:C:3):[NH]:N:2):C:C:1 | 250.305 | 3 | 3 | 52.74 | 4 | 3 | 0 | 3.8969 | 0.657944 | low | data1 |
N#CC1:C(C2:C:C:C:C:C:2):N:C(SCCC2:C:C:C:C:C:2):[NH]:C:1=O | 333.416 | 1 | 4 | 69.54 | 5 | 3 | 2 | 3.64338 | 0.571488 | low | data1 |
O=C(OC1CN2CCC1CC2)C(O)(C1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 337.419 | 1 | 4 | 49.77 | 4 | 2 | 1 | 2.5599 | 0.871402 | low | data1 |
COC1:C:C:C:C(C2:C:[NH]:C(C3:C:C:C:C:C:3):N:2):C:1 | 250.301 | 1 | 2 | 37.91 | 3 | 3 | 0 | 3.7523 | 0.768316 | low | data1 |
O=C(COC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 212.248 | 0 | 2 | 26.3 | 4 | 2 | 1 | 2.9483 | 0.728187 | low | data1 |
O=C1CCOC2:C:C(COC3:C:C:C:C:C:3):C:C:C:21 | 254.285 | 0 | 3 | 35.53 | 3 | 2 | 0 | 3.2308 | 0.843173 | low | data1 |
ClC1:C:C:C:C2:C:N:[NH]:C:1:2 | 152.584 | 1 | 1 | 28.68 | 0 | 2 | 0 | 2.2163 | 0.616275 | low | data1 |
C[C@H](NC(=O)C1:C:C:C:N:C:1OC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 318.376 | 1 | 3 | 51.22 | 5 | 3 | 0 | 4.3649 | 0.759968 | low | data1 |
COC1:C:C(NS(=O)(=O)C2:C:C:C(N):C:C:2):N:C(OC):N:1 | 310.335 | 2 | 7 | 116.43 | 5 | 2 | 1 | 0.8768 | 0.787088 | low | data1 |
COC1:C:C:C(C2:C:O:C3:C:C(O):C:C(O):C:3:C:2=O):C:C:1 | 284.267 | 2 | 5 | 79.9 | 2 | 3 | 0 | 2.8798 | 0.75601 | low | data1 |
CNCCCC12CCC(C3:C:C:C:C:C:31)C1:C:C:C:C:C:12 | 277.411 | 1 | 1 | 12.03 | 4 | 2 | 1 | 4.2114 | 0.825438 | low | data1 |
OC1:C:C(C2:C:C:C:C:C:2):N:C2:C:C:N:N:1:2 | 211.224 | 1 | 3 | 50.42 | 1 | 3 | 0 | 2.1019 | 0.670196 | low | data1 |
COC1:C:C:N:C(CCC2:N:C3:C(C):C:C:N:C:3:[NH]:2):C:1 | 268.32 | 1 | 4 | 63.69 | 4 | 3 | 0 | 2.45512 | 0.789101 | low | data1 |
COC1:C:C:C(CC2:C(N):N:[NH]:C:2N):C:C:1 | 218.26 | 3 | 4 | 89.95 | 3 | 2 | 0 | 1.1735 | 0.721007 | low | data1 |
C1:C:C:C(N2CC3COC4:C:C:C:C:C:4C3=N2):C:C:1 | 250.301 | 0 | 2 | 24.83 | 1 | 2 | 0 | 2.9195 | 0.777051 | low | data1 |
CNC(=C[N+](=O)[O-])NCCSCC1:C:C:C(CN(C)C):O:1 | 314.411 | 2 | 7 | 83.58 | 10 | 1 | 3 | 1.459 | 0.384103 | low | data1 |
FC(F)C1:N:C2:C:C:C:C:C:2:[NH]:1 | 168.146 | 1 | 1 | 28.68 | 1 | 2 | 0 | 2.5005 | 0.695784 | low | data1 |
O=C(OC1:C:C:C:C:C:1O)C1:C:C:C:C2:C:C:C:C:C:1:2 | 264.28 | 1 | 3 | 46.53 | 2 | 3 | 2 | 3.7646 | 0.565883 | low | data1 |
COC1:C:C:C:C:C:1CNC1:C:C(C):C:C:N:1 | 228.295 | 1 | 3 | 34.15 | 4 | 2 | 0 | 3.01072 | 0.873056 | low | data1 |
NC1:N:C(NC2:C:C:C:C(Br):C:2):C2:N:C:[NH]:C:2:N:1 | 305.139 | 3 | 5 | 92.51 | 2 | 3 | 0 | 2.4412 | 0.676019 | low | data1 |
O=C(C1:C:C:C(F):C:C:1)C(O)C1:C:C:C(F):C:C:1 | 248.228 | 1 | 2 | 37.3 | 3 | 2 | 1 | 2.8811 | 0.847872 | low | data1 |
CC(C)C[C@H](N)C1:N:N:C(S(=O)(=O)CC2:C:C:C(F):C:C:2):O:1 | 327.381 | 1 | 6 | 99.08 | 6 | 2 | 0 | 2.2285 | 0.873168 | low | data1 |
N=C(N)NC(=O)C1:N:C(Cl):C(NCC2:C:C:C:C:N:2):N:C:1N | 320.744 | 5 | 7 | 155.69 | 4 | 2 | 2 | 0.34257 | 0.401438 | low | data1 |
N#CC1:N:C(NC2CC3CCC2C3):C(N):C(N2CCOCC2):N:1 | 314.393 | 2 | 7 | 100.09 | 3 | 1 | 0 | 1.36758 | 0.868632 | low | data1 |
CN1CCN(C2=NC3:C:C(Cl):C:C:C:3NC3:C:C:C:C:C:32)CC1 | 326.831 | 1 | 3 | 30.87 | 0 | 2 | 0 | 3.7227 | 0.800122 | low | data1 |
CNCC[C@H](OC1:C:C:C(C(F)(F)F):C:C:1)C1:C:C:C:C:C:1 | 309.331 | 1 | 2 | 21.26 | 6 | 2 | 0 | 4.435 | 0.851796 | low | data1 |
O=C1:C:C:O:C2:C:C(OCC3:C:C:C:C:C:3):C:C:C:1:2 | 252.269 | 0 | 3 | 39.44 | 3 | 3 | 0 | 3.372 | 0.717036 | low | data1 |
[O-][S+](C1:C:C:C:C:C:1)C1:C:C:C2:N:N:N:N:2:N:1 | 245.267 | 0 | 5 | 79.03 | 2 | 3 | 1 | 0.686 | 0.62038 | low | data1 |
CC(C)NCC(O)COC1:C:C:C(COCCOC(C)C):C:C:1 | 325.449 | 2 | 5 | 59.95 | 12 | 1 | 1 | 2.3659 | 0.577848 | low | data1 |
COC1:C:C:C(C2:C:C(=O):C3:C:C:C:C:C:3:[NH]:2):C:C:1 | 251.285 | 1 | 2 | 42.09 | 2 | 3 | 0 | 3.2037 | 0.759548 | low | data1 |
CN1:S:C(NC(=O)C2:C:C:C:C(Cl):C:2):N:C:1=O | 269.713 | 1 | 3 | 63.99 | 2 | 2 | 0 | 1.7475 | 0.9033 | low | data1 |
CC(=O)NC1:C:C:C(C(=O)NC2:C:C:C:C:C:2N):C:C:1 | 269.304 | 3 | 3 | 84.22 | 3 | 2 | 1 | 2.4795 | 0.748289 | low | data1 |
O=C1:C:C(N2CCOCC2):O:C2:C:C(O):C:C:C:1:2 | 247.25 | 1 | 5 | 62.91 | 1 | 2 | 0 | 1.3352 | 0.823393 | low | data1 |
OC1:N:C(C2:C:C:C(C(F)(F)F):C:C:2):N:C2:C:1CSCC2 | 312.316 | 1 | 4 | 46.01 | 1 | 2 | 0 | 3.6573 | 0.872748 | low | data1 |
O=C1:C2:C:C:C(O):C:C:2:N:C:N:1C1:C:C:C(O):C:C:1 | 254.245 | 2 | 4 | 75.35 | 1 | 3 | 0 | 1.7969 | 0.693923 | low | data1 |
ClC1:C:C:C:C:C:1C1:C:N:N:[NH]:1 | 179.61 | 1 | 2 | 41.57 | 1 | 2 | 0 | 2.1251 | 0.728836 | low | data1 |
NC(=O)C1:C:C:C(OC2:C:C:C:C3:C:C:C:N:C:2:3):C([N+](=O)[O-]):C:1 | 309.281 | 1 | 5 | 108.35 | 4 | 3 | 2 | 3.0342 | 0.588246 | low | data1 |
NC(=O)NC1:C:C(C2:C:C:C:C(O):C:2):S:C:1C(N)=O | 277.305 | 4 | 3 | 118.44 | 3 | 2 | 0 | 1.7102 | 0.683334 | low | data1 |
NC1:C:C:C(S(=O)(=O)NC2:N:C:C:S:2):C:C:1 | 255.324 | 2 | 4 | 85.08 | 3 | 2 | 1 | 1.5261 | 0.814335 | low | data1 |
CC1CCC2:C:C(F):C:C3:C(=O):C(C(=O)O):C:N1:C:2:3 | 261.252 | 1 | 3 | 59.3 | 1 | 2 | 0 | 2.346 | 0.856751 | low | data1 |
CC1:C:C:C(NC(=N)N):C:C:1C | 163.224 | 3 | 2 | 61.9 | 1 | 1 | 2 | 1.60881 | 0.434788 | low | data1 |
O=C(OC1:C:C:C:C:C:1)N1CCOCC1 | 207.229 | 0 | 3 | 38.77 | 1 | 1 | 0 | 1.5176 | 0.7004 | low | data1 |
FC(F)(F)C1:N:N:C2:C:C:C(N3CCCCC3):N:N:1:2 | 271.246 | 0 | 4 | 46.32 | 1 | 2 | 0 | 2.1334 | 0.796829 | low | data1 |
CSC1:N:C:C:C:C:1C(=O)NC1:N:C:C:S:1 | 251.336 | 1 | 4 | 54.88 | 3 | 2 | 1 | 2.5123 | 0.851576 | low | data1 |
CC1:N:C2:C:C:C(Cl):C:N:2:C:1C1:C:C:N:C(N):N:1 | 259.7 | 1 | 4 | 69.1 | 1 | 3 | 0 | 2.33532 | 0.728222 | low | data1 |
CC1CC(OC(=O)C(O)C2:C:C:C:C:C:2)CC(C)(C)C1 | 276.376 | 1 | 3 | 46.53 | 3 | 1 | 1 | 3.478 | 0.859739 | low | data1 |
O=C(NC1:C:C:C(F):C:C:1)C1:C:C:C:N:C:1OC1:C:C:C:C:C:1 | 308.312 | 1 | 3 | 51.22 | 4 | 3 | 0 | 4.2653 | 0.782982 | low | data1 |
CC1:C:C:C(C(=O)C(C)CN2CCCCC2):C:C:1 | 245.366 | 0 | 2 | 20.31 | 4 | 1 | 1 | 3.29972 | 0.758578 | low | data1 |
NC1:N:C(NC2:C:C:C(F):C(Cl):C:2):C2:N:C:[NH]:C:2:N:1 | 278.678 | 3 | 5 | 92.51 | 2 | 3 | 0 | 2.4712 | 0.66952 | low | data1 |
CSC1:C:C:C(N2C(N)=NC(N)=NC2(C)C):C:C:1 | 263.37 | 2 | 4 | 80 | 2 | 1 | 1 | 1.594 | 0.794124 | low | data1 |
CC1:C:C:C(C2:C:C:C:C([S@]3(=O)=NC(=O)[C@H](C)N3):C:2):C:C:1 | 300.383 | 1 | 2 | 58.53 | 2 | 2 | 0 | 2.92222 | 0.926745 | low | data1 |
NC1:N:C(N):N:C(C2:C:C:C:C(C(F)(F)F):C:2):N:1 | 255.203 | 2 | 5 | 90.71 | 1 | 2 | 0 | 1.7218 | 0.809161 | low | data1 |
CN1CCCN(C(C2:C:C:C:C:C:2)C2:C:C:C(Cl):C:C:2)CC1 | 314.86 | 0 | 2 | 6.48 | 3 | 2 | 0 | 4.0669 | 0.842464 | low | data1 |
N=C(NCC1:C:C:C(Cl):C:C:1)SCCCC1:C:[NH]:C:N:1 | 308.838 | 3 | 3 | 64.56 | 6 | 2 | 3 | 3.45347 | 0.434887 | low | data1 |
CC1:C:C:C(C2:C:C:C:C(C3:N:N:[NH]:N:3):C:2):C:C:1 | 236.278 | 1 | 3 | 54.46 | 2 | 3 | 0 | 2.84212 | 0.743957 | low | data1 |
O=C(NCCSCC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 271.385 | 1 | 2 | 29.1 | 6 | 2 | 1 | 3.3498 | 0.816346 | low | data1 |
CC1:C:C(NC2:N:C(N[C@@H](C)C3:C:C:C(F):C:N:3):C:N:C:2C):N:[NH]:1 | 327.367 | 3 | 6 | 91.41 | 5 | 3 | 0 | 3.26734 | 0.666038 | low | data1 |
OCC[C@]1(C2:C:C:C(Cl):C(Cl):C:2)CCCNC1 | 274.191 | 2 | 2 | 32.26 | 3 | 1 | 0 | 2.997 | 0.887688 | low | data1 |
O=C(CCC1:C:C:C:C:C:1)C1:C:C:C:C:C:1 | 210.276 | 0 | 1 | 17.07 | 4 | 2 | 1 | 3.5021 | 0.705725 | low | data1 |
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1 | 277.496 | 1 | 1 | 12.03 | 4 | 0 | 0 | 5.2954 | 0.735407 | low | data1 |
O=C(NC1:N:C2:C(=O):[NH]:C:N:C:2:S:1)C1:C:C:C:C:C:1 | 272.289 | 2 | 4 | 87.74 | 2 | 3 | 0 | 1.6319 | 0.741856 | low | data1 |
CC1:C:C(C):C2:C(:N:1):S:C1:C(N3CCN(C)CC3):N:C:N:C:1:2 | 313.43 | 0 | 5 | 45.15 | 1 | 3 | 0 | 2.60814 | 0.690852 | low | data1 |
O=C(COC1:C:C:C:C:C:1)N1CCOCC1 | 221.256 | 0 | 3 | 38.77 | 3 | 1 | 0 | 0.9242 | 0.761649 | low | data1 |
CC1:N:N:S:C:1C(=O)NC1:C:C:C:C:C:1 | 219.269 | 1 | 3 | 54.88 | 2 | 2 | 0 | 2.09882 | 0.841077 | low | data1 |
COC1:C:C(O):C:C2:O:C:C(C3:C:C:C(O):C:C:3):C(=O):C:1:2 | 284.267 | 2 | 5 | 79.9 | 2 | 3 | 0 | 2.8798 | 0.75601 | low | data1 |
O=C(C1CCCCC1)N1CC(=O)N2CCC3:C:C:C:C:C:3C2C1 | 312.413 | 0 | 2 | 40.62 | 1 | 1 | 0 | 2.5349 | 0.799367 | low | data1 |
O=C1:[NH]:C:N:C2:[NH]:N:C:C:1:2 | 136.114 | 2 | 3 | 74.43 | 0 | 2 | 0 | -0.3538 | 0.519237 | low | data1 |
NC(=O)C1:S:C(C2:C:C:C:C:C:2):C:C:1N | 218.281 | 2 | 2 | 69.11 | 2 | 2 | 0 | 2.0962 | 0.809967 | low | data1 |
O=C1CCOC2:N:C(CCC3:C:C:C:C:C:3):C:C:C:21 | 253.301 | 0 | 3 | 39.19 | 3 | 2 | 0 | 2.832 | 0.843971 | low | data1 |
O=C1:[NH]:C2:C:C(Cl):C:C:C:2:O:1 | 169.567 | 1 | 2 | 46 | 0 | 2 | 0 | 1.7745 | 0.653514 | low | data1 |
CC(C)C(=O)NCCNCC(O)COC1:C:C:C(O):C:C:1 | 296.367 | 4 | 5 | 90.82 | 9 | 1 | 1 | 0.4937 | 0.498051 | low | data1 |
COC1:C:C:N:C(CCC2:N:C3:C:C:C:N:C:3:[NH]:2):C:1 | 254.293 | 1 | 4 | 63.69 | 4 | 3 | 0 | 2.1467 | 0.774447 | low | data1 |
CC(C)[C@@H](CO)NS(=O)(=O)C1:C:C:C(Cl):S:1 | 283.802 | 2 | 3 | 66.4 | 5 | 1 | 0 | 1.6967 | 0.864257 | low | data1 |
C=CC1CN2CCC1CC2[C@@H](O)C1:C:C:N:C2:C:C:C(OC):C:C:1:2 | 324.424 | 1 | 4 | 45.59 | 4 | 2 | 1 | 3.1732 | 0.877602 | low | data1 |
N#CC[C@H](C1CCCC1)N1:C:C(C2:N:C:N:C3:[NH]:C:C:C:2:3):C:N:1 | 306.373 | 1 | 4 | 83.18 | 4 | 3 | 0 | 3.46638 | 0.799679 | low | data1 |
O=S(=O)(NC1:N:C:C:S:1)C1:C:C(Cl):C:C:C:1Cl | 309.199 | 1 | 3 | 59.06 | 3 | 2 | 0 | 3.2507 | 0.946531 | low | data1 |
OC1:C:C:C2:N:C(C3:C:C:C:C:C:3):S:C:2:C:1 | 227.288 | 1 | 2 | 33.12 | 1 | 3 | 0 | 3.6689 | 0.687705 | low | data1 |
NS(=O)(=O)C1:N:C2:C:C:C:C:C:2:S:1 | 214.271 | 1 | 3 | 73.05 | 1 | 2 | 0 | 0.9437 | 0.767498 | low | data1 |
NC(=O)C1:C:C:C:C:C:1OCC1:C:C:C:C:C:1 | 227.263 | 1 | 2 | 52.32 | 4 | 2 | 0 | 2.3645 | 0.871284 | low | data1 |
CC1CC(=O)NC2:C:C:C:C:C:2N1 | 176.219 | 2 | 2 | 41.13 | 0 | 1 | 0 | 1.8292 | 0.6328 | low | data1 |
NC(=O)N1C2:C:C:C:C:C:2CC(=O)C2:C:C:C:C:C:21 | 252.273 | 1 | 2 | 63.4 | 0 | 2 | 0 | 2.6422 | 0.782958 | low | data1 |
End of preview.
ChemFuse Datasets
This repository contains the datasets used for training, evaluation, and downstream tasks in the ChemFuse.
Unlabelled Polymer Dataset
The polymer dataset contains unlabelled polymer entries with three different identifiers: PSMILES, BigSMILES, and polymer names.
Unlabelled MoF Dataset
The MOF dataset contains different modalities---MOFid, pXRD, and crystal structures — in a specific directory, with indices in the same order
Unlabelled Molecules Dataset
The molecule dataset contains molecules and their spectra, organized into train, validation, and test splits within the default subset.
Downstream Property Datasets
Each downstream dataset includes property labels along with the corresponding learned embeddings.
Polymers
- Glass transition temperature — with PSMILES and BigSMILES embeddings
Molecules
- Melting point — with SMILES and HNMR embeddings
- Solubility (AqSolDB) — with SMILES and HNMR embeddings
Metal–Organic Frameworks (MOFs)
- Pure_methane_uptake_capacity — with MOFid and pXRD embeddings
- Pure carbondioxide uptake_capacity — with MOFid and pXRD embeddings
QED Case Study
Quantitative Estimate of Druglikeness — with descriptors and QED values
Citation
If you use these datasets in your work, please cite:
@article{Kunchapu2026ChemFuse,
author = {Kunchapu, Sreekanth and Mirza, Adrian and Prastalo, Gordan and Jablonka, Kevin Maik},
title = {Leveraging the Collective Knowledge of Fragmented Multimodal Datasets by Aligning Representations},
journal = {ChemRxiv},
year = {2026},
doi = {10.26434/chemrxiv.15006406/v1},
url = {https://doi.org/10.26434/chemrxiv.15006406/v1},
note = {Preprint}
}
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