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Neural Network BindingΒΆ

Group /input/model/unit_XXX/particle_type_ZZZ/adsorption - ADSORPTION_MODEL = NEURAL_NETWORK

For information on model equations, refer to Neural Network Binding.

IS_KINETIC

Selects kinetic or quasi-stationary adsorption mode: 1 = kinetic, 0 = quasi-stationary. If a single value is given, the mode is set for all bound states. Otherwise, the adsorption mode is set for each bound state separately.

Type: int

Range: {0,1}

Length: 1/NTOTALBND
NN_KKIN

Linear-driving-force coefficients in component-major ordering. Controls the rate at which the solid-phase loading approaches the neural network-predicted equilibrium.

Unit: \(s^{-1}\)

Type: double

Range: \(\geq 0\)

Length: NCOMP
NLAYERS

Number of hidden layers in the neural network architecture. Currently supports 1 or 2 hidden layers.

Type: int

Range: {1, 2}

Length: 1
NNODES

Number of nodes per hidden layer. All hidden layers have the same number of nodes.

Type: int

Range: \(\geq 1\)

Length: 1

Group /input/model/unit_XXX/particle_type_ZZZ/adsorption/bound_state_YYY

NORM_FACTOR

Normalization factors applied pore-phase concentration before feeding into the neural network.

Type: double

Range: \(> 0\)

Length: 1
POROSITY_FACTOR

Scaling factor applied to the neural network prediction. This can be used to account for porosity differences or unit conversions between training data and simulation conditions.

Type: double

Range: \(> 0\)

Length: 1

Neural network weights and biases are organized hierarchically by layer. All weight matrices must be stored in column-major (Fortran) order.

Group /input/model/unit_XXX/particle_type_ZZZ/adsorption/bound_state_YYY/layer_0

First hidden layer parameters.

KERNEL

Weight matrix \(W_1\) connecting input to first hidden layer. Shape: (NNODES x NCOMP). Stored in column-major order.

Type: double

Range: \(\mathbb{R}\)

Length: NNODES * NCOMP
BIAS

Bias vector \(b_1\) for first hidden layer.

Type: double

Range: \(\mathbb{R}\)

Length: NNODES

Group /input/model/unit_XXX/particle_type_ZZZ/adsorption/bound_state_YYY/layer_1

Second hidden layer parameters (for NLAYERS=2) or output layer parameters (for NLAYERS=1).

KERNEL

Weight matrix \(W_2\).

  • For NLAYERS=1: Shape (1 x NNODES), connects hidden to output.

  • For NLAYERS=2: Shape (NNODES x NNODES), connects first to second hidden layer.

Stored in column-major order.

Type: double

Range: \(\mathbb{R}\)
Length: NNODES (NLAYERS=1)

or NNODES*NNODES (NLAYERS=2)
BIAS

Bias vector \(b_2\).

  • For NLAYERS=1: Output bias (length 1).

  • For NLAYERS=2: Second hidden layer bias (length NNODES).

Type: double

Range: \(\mathbb{R}\)
Length: 1 (NLAYERS=1)

or NNODES (NLAYERS=2)

Group /input/model/unit_XXX/particle_type_ZZZ/adsorption/bound_state_YYY/layer_2

Output layer parameters (only for NLAYERS=2).

KERNEL

Weight matrix \(W_3\) connecting second hidden layer to output. Shape: (1 x NNODES). Stored in column-major order.

Type: double

Range: \(\mathbb{R}\)

Length: NNODES
BIAS

Bias scalar \(b_3\) for output layer.

Type: double

Range: \(\mathbb{R}\)

Length: 1