Molecule Conformer Generation on GEOM-Drugs δ = 0.75Å (test)
84.7COV-R (mean)MCF - L
Evaluation results
| Method | Links | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| MCF - LODE steps=1000, Number of parameters=242M, Generation regime=multi-step2025.12 | 84.7 | 92.2 | 0.39 | 0.247 | 66.8 | 71.3 | 0.618 | 0.53 | |
| MCF - LNumber of Parameters=242M, Sampling Steps (NFEs)=502026.04 | 84.7 | 92.2 | 0.39 | 0.247 | 66.8 | 71.3 | 0.618 | 0.53 | |
| MCF - BODE steps=1000, Number of parameters=64M, Generation regime=multi-step2025.12 | 84 | 91.5 | 0.427 | 0.402 | 64 | 66.2 | 0.667 | 0.605 | |
| MCF - BNumber of Parameters=62M, Sampling Steps (NFEs)=502026.04 | 84 | 91.5 | 0.427 | 0.402 | 64 | 66.2 | 0.667 | 0.605 | |
| AvgFlow DiTODE steps=100, Number of parameters=52M, Generation regime=multi-step2025.12 | 82 | 86.7 | 0.428 | 0.401 | 72.9 | 78.4 | 0.566 | 0.506 | |
| AvgFlow DiT-LODE steps=100, Number of parameters=64M, Generation regime=multi-step2025.12 | 82 | 87.3 | 0.409 | 0.381 | 75.7 | 81.9 | 0.516 | 0.456 | |
| ET-Flow + Quotient-space diffusionNumber of Parameters=8.3M, Alignment Scheme=Quotient-space diffusion, Sampling Steps (NFEs)=502026.04 | 79.86 | 85.71 | 0.459 | 0.433 | 72.7 | 79.63 | 0.565 | 0.501 | |
| ET-Flow - SSODE steps=50, Number of parameters=8.3M, Generation regime=multi-step2025.12 | 79.62 | 84.63 | 0.439 | 0.406 | 75.19 | 81.66 | 0.517 | 0.442 | |
| ET-Flow (reproduced)ODE steps=50, Number of parameters=8.3M, Generation regime=multi-step2025.12 | 79.54 | 85 | 0.47 | 0.444 | 69.79 | 75.53 | 0.604 | 0.538 | |
| ET-FlowODE steps=50, Number of parameters=8.3M, Generation regime=multi-step2025.12 | 79.53 | 84.57 | 0.452 | 0.419 | 74.38 | 81.04 | 0.541 | 0.47 | |
| ET-FlowNumber of Parameters=8.3M, Sampling Steps (NFEs)=502026.04 | 79.53 | 84.57 | 0.452 | 0.419 | 74.38 | 81.04 | 0.541 | 0.47 | |
| MCF - SODE steps=1000, Number of parameters=13M, Generation regime=multi-step2025.12 | 79.4 | 87.5 | 0.512 | 0.492 | 57.4 | 57.6 | 0.761 | 0.715 | |
| MCF - SNumber of Parameters=13M, Sampling Steps (NFEs)=502026.04 | 79.4 | 87.5 | 0.512 | 0.492 | 57.4 | 57.6 | 0.761 | 0.715 | |
| ET-Flow + reproductionNumber of Parameters=8.3M, Alignment Scheme=reproduction, Sampling Steps (NFEs)=502026.04 | 78.94 | 84.24 | 0.489 | 0.472 | 66.24 | 70.42 | 0.651 | 0.595 | |
| EnFlowODE steps=50, Number of parameters=16.6M, Generation regime=multi-step2025.12 | 78.8 | 84.6 | 0.475 | 0.455 | 70.7 | 76.9 | 0.59 | 0.521 | |
| ET-Flow(SO(3)) + Quotient-space diffusionArchitecture=ET-Flow(SO(3)), Number of Parameters=9.1M, Alignment Scheme=Quotient-space diffusion, Sampling Steps (NFEs)=502026.04 | 78.5 | 84.2 | 0.477 | 0.455 | 67.35 | 71.42 | 0.635 | 0.563 | |
| ET-Flow - SO(3)ODE steps=50, Number of parameters=9.1M, Generation regime=multi-step2025.12 | 78.18 | 83.33 | 0.48 | 0.459 | 67.27 | 71.15 | 0.637 | 0.567 | |
| ET-Flow(SO(3))Architecture=ET-Flow(SO(3)), Number of Parameters=9.1M, Sampling Steps (NFEs)=502026.04 | 78.18 | 83.33 | 0.48 | 0.459 | 67.27 | 71.15 | 0.637 | 0.567 | |
| EnFlowODE steps=5, Number of parameters=16.6M, Generation regime=multi-step2025.12 | 77.2 | 82.3 | 0.499 | 0.479 | 70 | 76.5 | 0.607 | 0.541 | |
| AvgFlow NequIPODE steps=102, Number of parameters=4.7M, Generation regime=multi-step2025.12 | 76.8 | 83.6 | 0.523 | 0.511 | 60.6 | 63.5 | 0.706 | 0.67 | |
| AvgFlow DiT-(Reflow+Distill)ODE steps=1, Number of parameters=52M, Generation regime=1-step2025.12 | 76.8 | 82.8 | 0.548 | 0.541 | 61 | 64 | 0.72 | 0.675 | |
| AvgFlow DiT-ReflowODE steps=2, Number of parameters=52M, Generation regime=2-step2025.12 | 75.7 | 81.8 | 0.545 | 0.533 | 57.2 | 59 | 0.748 | 0.705 | |
| ET-Flow(SO(3)) + Geodiff alignmentArchitecture=ET-Flow(SO(3)), Number of Parameters=9.1M, Alignment Scheme=Geodiff alignment, Sampling Steps (NFEs)=502026.04 | 75.11 | 80.74 | 0.545 | 0.526 | 59.58 | 60.48 | 0.734 | 0.678 | |
| ET-Flow(SO(3)) + reproductionArchitecture=ET-Flow(SO(3)), Number of Parameters=9.1M, Alignment Scheme=reproduction, Sampling Steps (NFEs)=502026.04 | 74.91 | 80.9 | 0.541 | 0.515 | 60.33 | 62.71 | 0.724 | 0.665 | |
| EnFlow ReflowODE steps=1, Number of parameters=16.6M, Generation regime=1-step2025.12 | 74.3 | 80 | 0.566 | 0.548 | 60.6 | 63.5 | 0.719 | 0.666 | |
| ET-FlowODE steps=2, Number of parameters=8.3M, Generation regime=2-step2025.12 | 73.2 | 76.6 | 0.577 | 0.563 | 63.8 | 67.9 | 0.681 | 0.643 | |
| Torsional Diff.ODE steps=20, Generation regime=multi-step2025.12 | 72.7 | 80 | 0.582 | 0.565 | 55.2 | 56.9 | 0.778 | 0.729 | |
| Torsional Diff.Sampling Steps (NFEs)=502026.04 | 72.7 | 80 | 0.582 | 0.565 | 55.2 | 56.9 | 0.778 | 0.729 | |
| ET-Flow (reproduced)ODE steps=2, Number of parameters=8.3M, Generation regime=2-step2025.12 | 72.3 | 76.9 | 0.592 | 0.583 | 58.3 | 60.4 | 0.733 | 0.699 | |
| ET-Flow(SO(3)) + AF3 alignmentArchitecture=ET-Flow(SO(3)), Number of Parameters=9.1M, Alignment Scheme=AF3 alignment, Sampling Steps (NFEs)=502026.04 | 71.66 | 76.09 | 0.572 | 0.57 | 52.21 | 50 | 0.828 | 0.793 | |
| EnFlowODE steps=2, Number of parameters=16.6M, Generation regime=2-step2025.12 | 70.7 | 74.6 | 0.596 | 0.578 | 69.1 | 75.7 | 0.623 | 0.575 | |
| AvgFlow NequIP-RreflowODE steps=2, Number of parameters=4.7M, Generation regime=2-step2025.12 | 64.2 | 67.7 | 0.663 | 0.661 | 43.1 | 38.9 | 0.871 | 0.853 | |
| AvgFlow NequIP-(Reflow+Distill)ODE steps=1, Number of parameters=4.7M, Generation regime=1-step2025.12 | 55.6 | 56.8 | 0.739 | 0.734 | 36.4 | 30.5 | 0.912 | 0.888 | |
| MCF-LODE steps=2, Number of parameters=242M, Generation regime=2-step2025.12 | 54.2 | 54.4 | 0.752 | 0.746 | 25.7 | 18.8 | 1.119 | 1.115 | |
| EnFlowODE steps=1, Number of parameters=16.6M, Generation regime=1-step2025.12 | 53.1 | 50 | 0.802 | 0.773 | 54.3 | 56.3 | 0.773 | 0.743 | |
| MCF-BODE steps=2, Number of parameters=64M, Generation regime=2-step2025.12 | 46.7 | 42.4 | 0.79 | 0.791 | 21.5 | 13.2 | 1.155 | 0.715 | |
| GeoMolGeneration regime=multi-step2025.12 | 44.6 | 41.4 | 0.875 | 0.834 | 43 | 36.4 | 0.928 | 0.841 | |
| GeoMolSampling Steps (NFEs)=502026.04 | 44.6 | 41.4 | 0.875 | 0.834 | 43 | 36.4 | 0.928 | 0.841 | |
| GeoDiffODE steps=1000, Generation regime=multi-step2025.12 | 42.1 | 37.8 | 0.835 | 0.809 | 24.9 | 14.5 | 1.136 | 1.09 | |
| GeoDiffSampling Steps (NFEs)=502026.04 | 42.1 | 37.8 | 0.835 | 0.809 | 24.9 | 14.5 | 1.136 | 1.09 | |
| ET-FlowODE steps=1, Number of parameters=8.3M, Generation regime=1-step2025.12 | 27.6 | 8.8 | 0.996 | 1.006 | 25.7 | 5.8 | 0.939 | 0.929 | |
| MCF-LODE steps=1, Number of parameters=242M, Generation regime=1-step2025.12 | 27.2 | 13.6 | 0.932 | 0.928 | 8.9 | 2.9 | 1.511 | 1.514 | |
| MCF-BODE steps=1, Number of parameters=64M, Generation regime=1-step2025.12 | 22.1 | 6.9 | 0.962 | 0.967 | 7.6 | 1.5 | 1.535 | 1.541 | |
| ET-Flow (reproduced)ODE steps=1, Number of parameters=8.3M, Generation regime=1-step2025.12 | 14 | 0 | 1.116 | 1.142 | 10.7 | 0 | 1.122 | 1.125 |