AIS Square

Introduction

Generalizability Tests (Force Field Prediction)

Generalizability Tests (Property Calculation)

Adaptability Tests

Applicability Tests

v0.2.1

Latest

Model	Generalizability		Applicability
Model	$\bar{M}^m_{\mathrm{FF}}$	$\bar{M}^m_{\mathrm{PC}}$	$M_{{E}}^m$	$M^m_{{IS}}$
DPA-3.0-7M	0.225	0.315	0.163	0.291
DPA-3.1-3M	0.231	0.310	0.261	0.572
Orb-v3	0.240	0.398	0.390	0.000
DPA-2.4-7M	0.265	0.327	0.617	0.039
Orb-v2	0.284	0.581	1.341	2.649
SevenNet-MF-ompa	0.292	0.443	0.084	0.000
GRACE-2L-OAM	0.296	0.394	0.639	0.309
MatterSim-v1-5M	0.306	0.452	0.393	0.000
MACE-MPA-0	0.324	0.414	0.239	0.000
SevenNet-l3i5	0.330	0.379	0.272	0.036
MACE-MP-0	0.380	0.455	0.269	0.089

Generalizability - Force Field Prediction

Figure 1: Generalizability on force field prediction tasks, 1 - $\bar{M}^m_{FF}$ .

Figure 2: Accuracy-Efficiency Trade-off, $\bar{M}^m_{FF}$ vs $\bar \eta^m$ .