Graph-Instructed Neural Networks for parametric problems with varying boundary conditions
Authors: Francesco Della Santa, Sandra Pieraccini, Maria Strazzullo
Organizations: Department of Mathematical Sciences, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129, Turin, Italy · Gruppo Nazionale per il Calcolo Scientifico INdAM, Piazzale Aldo Moro 5, 00185, Rome, Italy
This work addresses the accurate and efficient simulation of physical phenomena governed by parametric Partial Differential Equations (PDEs) characterized by varying boundary conditions, where parametric instances modify not only the physics of the problem but also the imposition of boundary constraints on the computational domain. In such scenarios, classical Galerkin projection-based reduced order techniques encounter a fundamental bottleneck. Parametric boundaries typically necessitate a re-formulation of the discrete problem for each new configuration, and often, these approaches are unsuitable for real-time applications. To overcome these limitations, we propose a novel methodology based on Graph-Instructed Neural Networks (GINNs). The GINN framework effectively learns the mapping between the parametric description of the computational domain and the corresponding PDE solution. Our results demonstrate that the proposed GINN-based models, can efficiently represent highly complex parametric PDEs, serving as a robust and scalable asset for several applied-oriented settings when compared with fully connected architectures.
Figures & tables
Figure 1: Representation of a general domain Ω for two values of μb , i.e., μb=μb∗ (left) and μb=μb (right). The solid, the dotted, and the dashed-dotted lines represent ΓDμb,ΓNμb , and Γfix , respectively.
Figure 2: Schematic representation of a mesh discretization on a square domain Ω with a portion of the boundary under the action of the parameters μb and μv . This portion is Γμb , the continuous, grey, and thick line. The nodes that may change features are denoted with square and circle dots, while the nodes of the boundary with fixed features are denoted with black crosses. the color of the square and circle dotes denote the value of the BCs described by μv .
Figure 3: \par Visual representation of ( ). Example with i=1 and a non-directed graph of four nodes.
Figure 5: \par Visual representation of a GI layer as a “constrained” FC layer (subfigure ( A )), with weight matrix defined by ( 4.1 ) (subfigure ( B )). This figure is based on the same graph illustrated in Figure 4.1 .
Figure 7: \par Experiment 1. Spatial domain Ω for a specific parametric instance: schematic representation. (A) The homogeneous Dirichlet boundary, the non-homogeneous and homogeneous Neumann boundaries are applied to ΓD (solid line), Γ1μ\parb (dashed line), and Γ0μ\parb∪ΓN (dash-dotted and dotted lines), respectively. (B) Example of selection of circle intervals. The summation only represents the detection of the start and the end node of the intervals.
Model
n. weights
T
me\parℓ2
me\parL2
me\parH1
batch tr.time (s)
tr. epochs
μ\par BC-FCNN
6.576e+06
128
8.593e-01
1.809e-02
1.215e+00
2.166e-02
471.4
256
7.692e-01
1.609e-02
1.103e+00
1.931e-02
622.4
512
7.643e-01
1.605e-02
1.083e+00
1.818e-02
580.0
1024
9.520e-01
2.009e-02
1.336e+00
1.747e-02
411.0
μ\par BC-GINN
1.898e+06
128
1.150e-01
2.325e-03
1.769e-01
1.250e+00
1745.4
256
6.973e-02
1.396e-03
1.091e-01
8.090e-01
1535.8
Table 1: \par Experiment 1 (Diffusion) - Average performance of the models, with respect to five random seeds for weight initialization, varying the training set size.
Figure 11: \par Experiment 1 (Diffusion) - Error statistics with respect to five random seeds for weight initialization, varying the training set size. In blue, the μ\par BC-GINN performance, in orange the μ\par BC-FCNN performance. Light colored areas represent the Min-Max range of values, the dark colored areas represent the values between fist and third quartiles. The continuous lines represent the average errors (same as Table 5.1.1 \par Experiment 1 - Results ), the dotted lines represent the medians.
Figure 20: \par Experiment 1 (Diffusion) - Best, median, and worst prediction cases with respect to the test set Ξ , ranked with respect to mre\parL2 . Black, empty circle dots denote the boundary nodes with Neumann BC of value μ1∈(0,1] ; magenta crosses denote boundary nodes with fixed homogeneous Dirichlet BCs.
Figure 22: \par (Experiments 2 and 3) Spatial domain Ω for a specific parametric instance: schematic representation. (A) Γsides\par (dash-dotted line) and Γtop\par (dashed line) form the fixed boundary Γfix\par . The boundary parameter μ\parb characterizes ΓNμ\parb (dotted line) and ΓDμ\parb=Γμ\parb∖ΓNμ\parb (solid line), respectively. (B) Example of selection of circle intervals. The summation only represents the detection of the start and the end node of the intervals.
Model
n. weights
T
me\parℓ2
me\parL2
me\parH1
mre\parℓ2
mre\parL2
mre\parH1
batch tr.time (s)
tr. epochs
μ\par BC-FCNN
8.017e+07
128
2.322e+01
3.283e-01
2.689e+01
7.179e+00
7.018e+00
8.385e+00
2.235e+01
431.0
256
8.206e+00
1.065e-01
1.227e+01
7.329e-01
6.991e-01
9.041e-01
2.232e+01
460.8
512
8.180e+00
1.063e-01
1.223e+01
7.251e-01
6.913e-01
8.985e-01
2.234e+01
632.8
1024
8.096e+00
1.048e-01
1.219e+01
7.327e-01
6.981e-01
9.092e-01
2.228e+01
628.4
μ\par BC-GINN
9.248e+06
128
1.439e+00
1.795e-02
2.347e+00
1.812e-01
1.674e-01
2.582e-01
5.835e+00
1161.2
256
1.048e+00
1.306e-02
1.711e+00
1.279e-01
1.182e-01
1.800e-01
4.015e+00
1152.0
Table 2: \par Experiment 2 (Advection-Diffusion) - Average performance of the models, with respect to five random seeds for weight initialization, varying the training set size.
Figure 29: \par Experiment 2 (Advection-Diffusion) - Error statistics with respect to five random seeds for weight initialization, varying the training set size. In blue, the μ\par BC-GINN performance, in orange the μ\par BC-FCNN performance. Light colored areas represent the Min-Max range of values, the dark colored areas represent the values between fist and third quartiles. The continuous lines represent the average errors (same as Table 5.2.1 \par Experiment 2 - Results ), the dotted lines represent the medians.
Figure 38: \par Experiment 2 (Advection-Diffusion) - Best, median, and worst prediction cases with respect to the test set Ξ , ranked with respect to mre\parL2 . Magenta dots denote fixed homogeneous Dirichlet BCs, while red dots denote the homogeneous Dirichlet BC defined by the boundary parametrization of the problem.
Model
n. weights
tr. size ( T )
me\parℓ2
me\parL2
me\parH1
mre\parℓ2
mre\parL2
mre\parH1
batch tr.time (s)
tr. epochs
μ\par BC-FCNN
3.354e+07
128
1.309e+00
2.698e-02
2.190e+00
1.333e-01
1.422e-01
1.229e-01
4.711e-01
541.4
256
1.297e+00
2.668e-02
2.180e+00
1.317e-01
1.401e-01
1.221e-01
4.688e-01
470.4
512
1.331e+00
2.727e-02
2.253e+00
1.351e-01
1.431e-01
1.261e-01
4.693e-01
578.2
1024
1.348e+00
2.758e-02
2.284e+00
1.369e-01
1.449e-01
1.280e-01
4.655e-01
449.6
μ\par BC-GINN
2.655e+07
128
7.518e-01
1.565e-02
1.248e+00
7.639e-02
8.232e-02
6.987e-02
2.311e+00
471.4
256
6.625e-01
1.368e-02
1.115e+00
6.727e-02
7.188e-02
6.241e-02
1.884e+00
518.4
Table 3: \par Experiment 3 (Navier-Stokes) - Average performance of the models, with respect to five random seeds for weight initialization, varying the training set size. Results for the first component of solution u\par .
Model
n. weights
tr. size ( T )
me\parℓ2
me\parL2
me\parH1
mre\parℓ2
mre\parL2
mre\parH1
batch tr.time (s)
tr. epochs
μ\par BC-FCNN
3.354e+07
128
8.112e-01
1.587e-02
1.460e+00
1.288e-01
1.350e-01
1.234e-01
4.711e-01
541.4
256
8.101e-01
1.583e-02
1.461e+00
1.284e-01
1.345e-01
1.232e-01
4.688e-01
470.4
512
8.330e-01
1.625e-02
1.504e+00
1.320e-01
1.380e-01
1.269e-01
4.693e-01
578.2
1024
8.502e-01
1.658e-02
1.536e+00
1.348e-01
1.409e-01
1.296e-01
4.655e-01
449.6
μ\par BC-GINN
2.655e+07
128
3.949e-01
7.914e-03
6.878e-01
6.242e-02
6.705e-02
5.788e-02
2.311e+00
471.4
256
3.562e-01
7.180e-03
6.143e-01
5.634e-02
6.088e-02
5.174e-02
1.884e+00
518.4
Table 4: \par Experiment 3 (Navier-Stokes) - Average performance of the models, with respect to five random seeds for weight initialization, varying the training set size. Results for the second component of solution u\par .
Model
n. weights
tr. size ( T )
me\parℓ2
me\parL2
me\parH1
mre\parℓ2
mre\parL2
mre\parH1
batch tr.time (s)
tr. epochs
μ\par BC-FCNN
3.354e+07
128
5.109e-01
9.276e-03
9.968e-01
1.744e-01
1.659e-01
1.881e-01
4.711e-01
541.4
256
5.239e-01
9.512e-03
1.023e+00
1.806e-01
1.710e-01
1.958e-01
4.688e-01
470.4
512
5.545e-01
1.003e-02
1.087e+00
1.919e-01
1.806e-01
2.094e-01
4.693e-01
578.2
1024
5.976e-01
1.076e-02
1.179e+00
2.070e-01
1.936e-01
2.278e-01
4.655e-01
449.6
μ\par BC-GINN
2.655e+07
128
1.899e-01
3.784e-03
3.303e-01
6.741e-02
6.950e-02
6.575e-02
2.311e+00
471.4
256
1.711e-01
3.409e-03
2.981e-01
6.087e-02
6.262e-02
5.959e-02
1.884e+00
518.4
Table 5: \par Experiment 3 (Navier-Stokes) - Average performance of the models, with respect to five random seeds for weight initialization, varying the training set size. Results for the pressure solution p .
Figure 45: \par Experiment 3 (Navier-Stokes) - Error statistics with respect to five random seeds for weight initialization, varying the training set size. In blue, the μ\par BC-GINN performance, in orange the μ\par BC-FCNN performance. Light colored areas represent the Min-Max range of values, the dark colored areas represent the values between fist and third quartiles. The continuous lines represent the average errors (same as Table 5.3.1 \par Experiment 3 - Results ), the dotted lines represent the medians. Results for the first component of solution u\par .
Figure 52: \par Experiment 3 (Navier-Stokes) - Error statistics with respect to five random seeds for weight initialization, varying the training set size. In blue, the μ\par BC-GINN performance, in orange the μ\par BC-FCNN performance. Light colored areas represent the Min-Max range of values, the dark colored areas represent the values between fist and third quartiles. The continuous lines represent the average errors (same as Table 5.3.1 \par Experiment 3 - Results ), the dotted lines represent the medians. Results for the second component of solution u\par .
Figure 59: \par Experiment 3 (Navier-Stokes) - Error statistics with respect to five random seeds for weight initialization, varying the training set size. In blue, the μ\par BC-GINN performance, in orange the μ\par BC-FCNN performance. Light colored areas represent the Min-Max range of values, the dark colored areas represent the values between fist and third quartiles. The continuous lines represent the average errors (same as Table 5.3.1 \par Experiment 3 - Results ), the dotted lines represent the medians. Results for the pressure solution p .
Figure 68: \par Experiment 3 (Navier-Stokes) - Best, median, and worst prediction cases with respect to the test set Ξ , ranked with respect to mre\parL2 averaged on the three solutions. Magenta dots denote fixed homogeneous Dirichlet BCs, while red dots denote the homogeneous Dirichlet BC defined by the boundary parametrization of the problem.
Figure 69: \par Statistics of the average training time per mini-batch (in seconds), varying the experiments (Experiment 1, 2 and 3 are denoted by (D), (AD), and (NS), respectively); i.e., varying the number Nh of mesh nodes. In blue the training times of μ\par BC-GINNs, in orange the training times of μ\par BC-FCNNs.
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