COMSOL Schrödinger Equation - comsol

I want to solve the Schrödinger equation in COMSOL with some specified boundary conditions. As an ODE the schrödinger equations reads (in 1D):
af''(x) + b(x)f(x) = Ef(x),
where E is an unknown constant that will be determined by the boundary conditions.
I am not used to using COMSOL so I don't know if it is possible to solve this problem. So far all the templates for solving differential equations contains some generic form, where you have to specify the value of the constants before each term. This does not work for the eigenvalue problem above, where E is unknown. Does anyone know how to specify the differential equation as an eigenvalue equation, where E is unknown?

I have been conducting research in the area of quantum dots and rings for over 7 years and here is what I would do.
Choose the PDE interfaces under the Mathematical models. Then pick the Coefficient Form PDE(c). Then choose from the Preset Studies: Eigenvalue.
Set e, f, and alpha, beta, and gamma to zero.
The coefficients a and c cant be set once you know the scale of the system.
When you run the simulation, it will give you the value for lambda which is the eigenvalue and corresponds to E.

Related

How to combine various distance functions into one given the following dataset?

I have a few distance functions which return distance between two images , I want to combine these distance into a single distance, using weighted scoring e.g. ax1+bx2+cx3+dx4 etc i want to learn these weights automatically such that my test error is minimised.
For this purpose i have a labeled dataset which has various triplets of images such that (a,b,c) , a has less distance to b than it has to c.
i.e. d(a,b)<d(a,c)
I want to learn such weights so that this ordering of triplets can be as accurate as possible.(i.e. the weighted linear score given is less for a&b and more for a&c).
What sort of machine learning algorithm can be used for the task,and how the desired task can be achieved?
Hopefully I understand your question correctly, but it seems that this could be solved more easily with constrained optimization directly, rather than classical machine learning (the algorithms of which are often implemented via constrained optimization, see e.g. SVMs).
As an example, a possible objective function could be:
argmin_{w} || e ||_2 + lambda || w ||_2
where w is your weight vector (Oh god why is there no latex here), e is the vector of errors (one component per training triplet), lambda is some tunable regularizer constant (could be zero), and your constraints could be:
max{d(I_p,I_r)-d(I_p,I_q),0} <= e_j for jth (p,q,r) in T s.t. d(I_p,I_r) <= d(I_p,I_q)
for the jth constraint, where I_i is image i, T is the training set, and
d(u,v) = sum_{w_i in w} w_i * d_i(u,v)
with d_i being your ith distance function.
Notice that e is measuring how far your chosen weights are from satisfying all the chosen triplets in the training set. If the weights preserve ordering of label j, then d(I_p,I_r)-d(I_p,I_q) < 0 and so e_j = 0. If they don't, then e_j will measure the amount of violation of training label j. Solving the optimization problem would give the best w; i.e. the one with the lowest error.
If you're not familiar with linear/quadratic programming, convex optimization, etc... then start googling :) Many libraries exist for this type of thing.
On the other hand, if you would prefer a machine learning approach, you may be able to adapt some metric learning approaches to your problem.

How to stochastically pick a binary state vector

I'm trying to reproduce results of paper Using Very Deep Auto encoders for
Content-Based Image Retrieval
I have some working code thanks to Theano framework, but I don't really know what is meant by the first step in their algorithm:
For each data-vector, v, in a mini-batch, stochastically pick a binary state
vector, h for the hidden units:
where bj is the bias, wij, is a weight, and sigma(x) = (1 + exp(-x))^-1.
I understand all parts of the equation. The only problem is how do I stochastically pick a binary state vector, given I know the probability of each element?
My idea is that for each element I generate random number, and if the number if higher than the probability, I will choose 1, otherwise 0. Is that correct?

Intuition about the kernel trick in machine learning

I have successfully implemented a kernel perceptron classifier, that uses an RBF kernel. I understand that the kernel trick maps features to a higher dimension so that a linear hyperplane can be constructed to separate the points. For example, if you have features (x1,x2) and map it to a 3-dimensional feature space you might get: K(x1,x2) = (x1^2, sqrt(x1)*x2, x2^2).
If you plug that into the perceptron decision function w'x+b = 0, you end up with: w1'x1^2 + w2'sqrt(x1)*x2 + w3'x2^2which gives you a circular decision boundary.
While the kernel trick itself is very intuitive, I am not able to understand the linear algebra aspect of this. Can someone help me understand how we are able to map all of these additional features without explicitly specifying them, using just the inner product?
Thanks!
Simple.
Give me the numeric result of (x+y)^10 for some values of x and y.
What would you rather do, "cheat" and sum x+y and then take that value to the 10'th power, or expand out the exact results writing out
x^10+10 x^9 y+45 x^8 y^2+120 x^7 y^3+210 x^6 y^4+252 x^5 y^5+210 x^4 y^6+120 x^3 y^7+45 x^2 y^8+10 x y^9+y^10
And then compute each term and then add them together? Clearly we can evaluate the dot product between degree 10 polynomials without explicitly forming them.
Valid kernels are dot products where we can "cheat" and compute the numeric result between two points without having to form their explicit feature values. There are many such possible kernels, though only a few have been getting used a lot on papers / practice.
I'm not sure if I'm answering your question, but as I remember the "trick" is that you don't explicitly calculate inner products. The perceptron calculates a straight line that separates the clusters. To get curved lines or even circles, instead of changing the perceptron you can change the space that contains the clusters. This is done by using a transformation usually called phi that transform coordinates to from one space to another. The perceptron algorithm is then applied in the new space where it produces a straight line, but when that line then is transformed back to the original space it can be curved.
The trick is that the perceptron only needs to know the inner product of the points of the clusters it is trying to separate. This means that we only need to be able to calculate the inner product of the transformed points. This is what the kernel does K(x,y) = <phi(x), phi(y)> where < . , . > is the inner product in the new space. This means that there is no need to do all the transformations to the new space and back, we don't even need to explicitly know what the transformation phi() is. All that is needed is that K defines an inner product in some space and hope that this inner product and space is useful for separating our clusters.
I think that there was some theorem that says that if the space represented by the kernel has higher dimensionality than the original space it is likely that it will separate the clusters better.
There is really not much to it
The weight in the higher space is
w = sum_i{a_i^t * Phi(x_i)}
and the input vector in the higher space
Phi(x)
so that the linear classification in the higher space is
w^t * input + c > 0
so if you put these together
sum_i{a_i * Phi(x_i)} * Phi(x) + c = sum_i{a_i * Phi(x_i)^t * Phi(x)} + c > 0
the last dot product's computational complexity is linear to the number of dimensions (often intractable, or not wanted)
We solve this by going over to the kernel "magic answer to the dot product"
K(x_i, x) = Phi(x_i)^t * Phi(x)
which gives
sum_i{a_i * K(x_i, x)} + c > 0

setting nls parameters for a curve

I am a relative newcomer to R and not a mathematician but a geneticist. I have many sets of multiple pairs of data points. When they are plotted they yield a flattened S curve with most of the data points ending up near the zero mark. A minority of the data points fly far off creating what is almost two J curves, one down and one up. I need to find the inflection points where the data sharply veers upward or downward. This may be an issue with my math but is seems to me that if I can smooth and fit a curve to the line and get an equation I could then take the second derivative of the curve and determine the inflection points from where the second derivative changes sign. I tried it in excel and used the curve to get approximate fit to get the starting formula but the data has a bit of "wiggling" in it so determining any one inflection point is not possible even if I wanted to do it all manually (which I don't). Each of the hundreds of data sets that I have to find these two inflection points in will yield about the same curve but will have slightly different inflection points and determining those inflections points precisely is absolutely critical to the problem. So if I can set it up properly once in an equation that should do it. For simplicity I would like to break them into the positive curve and the negative curve and do each one separately. (Maybe there is some easier formula for s curves that makes that a bad idea?)
I have tried reading the manual and it's kind of hard to understand likely because of my weak math skills. I have also been unable to find any similar examples I could study from.
This is the head of my data set:
x y
[1,] 1 0.00000000
[2,] 2 0.00062360
[3,] 3 0.00079720
[4,] 4 0.00085100
[5,] 5 0.00129020
(X is just numbering 1 to however many data points and the number of X will vary a bit by the individual set.)
This is as far as I have gotten to resolve the curve fitting part:
pos_curve1 <- nls(curve_fitting ~ (scal*x^scal),data = cbind.data.frame(curve_fitting),
+ start = list(x = 0, scal = -0.01))
Error in numericDeriv(form[[3L]], names(ind), env) :
Missing value or an infinity produced when evaluating the model
In addition: Warning messages:
1: In min(x) : no non-missing arguments to min; returning Inf
2: In max(x) : no non-missing arguments to max; returning -Inf
Am I just doing the math the hard way? What am I doing wrong with the nls? Any help would be much much appreciated.
Found it. The curve is exponential not J and the following worked.
fit <- nls(pos ~ a*tmin^b,
data = d,
start = list(a = .1, b = .1),
trace = TRUE)
Thanks due to Jorge I Velez at R Help Oct 26, 2009
Also I used "An Appendix to An R Companion to Applied Regression, second edition" by John Fox & Sanford Weisberg last revision 13: Dec 2010.
Final working settings for me were:
fit <- nls(y ~ a*log(10)^(x*b),pos_curve2,list(a = .01, b = .01), trace=TRUE)
I figured out what the formula should be by using open office spread sheet and testing the various curve fit options until I was able to show exponential was the best fit. I then got the structure of the equation from that. I used the Fox & Sanford article to understand the way to set the parameters.
Maybe I am not alone in this one but I really found it hard to figure out the parameters and there were few references or questions on it that helped me.

What is the role of the bias in neural networks? [closed]

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I'm aware of the gradient descent and the back-propagation algorithm. What I don't get is: when is using a bias important and how do you use it?
For example, when mapping the AND function, when I use two inputs and one output, it does not give the correct weights. However, when I use three inputs (one of which is a bias), it gives the correct weights.
I think that biases are almost always helpful. In effect, a bias value allows you to shift the activation function to the left or right, which may be critical for successful learning.
It might help to look at a simple example. Consider this 1-input, 1-output network that has no bias:
The output of the network is computed by multiplying the input (x) by the weight (w0) and passing the result through some kind of activation function (e.g. a sigmoid function.)
Here is the function that this network computes, for various values of w0:
Changing the weight w0 essentially changes the "steepness" of the sigmoid. That's useful, but what if you wanted the network to output 0 when x is 2? Just changing the steepness of the sigmoid won't really work -- you want to be able to shift the entire curve to the right.
That's exactly what the bias allows you to do. If we add a bias to that network, like so:
...then the output of the network becomes sig(w0*x + w1*1.0). Here is what the output of the network looks like for various values of w1:
Having a weight of -5 for w1 shifts the curve to the right, which allows us to have a network that outputs 0 when x is 2.
A simpler way to understand what the bias is: it is somehow similar to the constant b of a linear function
y = ax + b
It allows you to move the line up and down to fit the prediction with the data better.
Without b, the line always goes through the origin (0, 0) and you may get a poorer fit.
Here are some further illustrations showing the result of a simple 2-layer feed forward neural network with and without bias units on a two-variable regression problem. Weights are initialized randomly and standard ReLU activation is used. As the answers before me concluded, without the bias the ReLU-network is not able to deviate from zero at (0,0).
Two different kinds of parameters can
be adjusted during the training of an
ANN, the weights and the value in the
activation functions. This is
impractical and it would be easier if
only one of the parameters should be
adjusted. To cope with this problem a
bias neuron is invented. The bias
neuron lies in one layer, is connected
to all the neurons in the next layer,
but none in the previous layer and it
always emits 1. Since the bias neuron
emits 1 the weights, connected to the
bias neuron, are added directly to the
combined sum of the other weights
(equation 2.1), just like the t value
in the activation functions.1
The reason it's impractical is because you're simultaneously adjusting the weight and the value, so any change to the weight can neutralize the change to the value that was useful for a previous data instance... adding a bias neuron without a changing value allows you to control the behavior of the layer.
Furthermore the bias allows you to use a single neural net to represent similar cases. Consider the AND boolean function represented by the following neural network:
(source: aihorizon.com)
w0 corresponds to b.
w1 corresponds to x1.
w2 corresponds to x2.
A single perceptron can be used to
represent many boolean functions.
For example, if we assume boolean values
of 1 (true) and -1 (false), then one
way to use a two-input perceptron to
implement the AND function is to set
the weights w0 = -3, and w1 = w2 = .5.
This perceptron can be made to
represent the OR function instead by
altering the threshold to w0 = -.3. In
fact, AND and OR can be viewed as
special cases of m-of-n functions:
that is, functions where at least m of
the n inputs to the perceptron must be
true. The OR function corresponds to
m = 1 and the AND function to m = n.
Any m-of-n function is easily
represented using a perceptron by
setting all input weights to the same
value (e.g., 0.5) and then setting the
threshold w0 accordingly.
Perceptrons can represent all of the
primitive boolean functions AND, OR,
NAND ( 1 AND), and NOR ( 1 OR). Machine Learning- Tom Mitchell)
The threshold is the bias and w0 is the weight associated with the bias/threshold neuron.
The bias is not an NN term. It's a generic algebra term to consider.
Y = M*X + C (straight line equation)
Now if C(Bias) = 0 then, the line will always pass through the origin, i.e. (0,0), and depends on only one parameter, i.e. M, which is the slope so we have less things to play with.
C, which is the bias takes any number and has the activity to shift the graph, and hence able to represent more complex situations.
In a logistic regression, the expected value of the target is transformed by a link function to restrict its value to the unit interval. In this way, model predictions can be viewed as primary outcome probabilities as shown:
Sigmoid function on Wikipedia
This is the final activation layer in the NN map that turns on and off the neuron. Here also bias has a role to play and it shifts the curve flexibly to help us map the model.
A layer in a neural network without a bias is nothing more than the multiplication of an input vector with a matrix. (The output vector might be passed through a sigmoid function for normalisation and for use in multi-layered ANN afterwards, but that’s not important.)
This means that you’re using a linear function and thus an input of all zeros will always be mapped to an output of all zeros. This might be a reasonable solution for some systems but in general it is too restrictive.
Using a bias, you’re effectively adding another dimension to your input space, which always takes the value one, so you’re avoiding an input vector of all zeros. You don’t lose any generality by this because your trained weight matrix needs not be surjective, so it still can map to all values previously possible.
2D ANN:
For a ANN mapping two dimensions to one dimension, as in reproducing the AND or the OR (or XOR) functions, you can think of a neuronal network as doing the following:
On the 2D plane mark all positions of input vectors. So, for boolean values, you’d want to mark (-1,-1), (1,1), (-1,1), (1,-1). What your ANN now does is drawing a straight line on the 2d plane, separating the positive output from the negative output values.
Without bias, this straight line has to go through zero, whereas with bias, you’re free to put it anywhere.
So, you’ll see that without bias you’re facing a problem with the AND function, since you can’t put both (1,-1) and (-1,1) to the negative side. (They are not allowed to be on the line.) The problem is equal for the OR function. With a bias, however, it’s easy to draw the line.
Note that the XOR function in that situation can’t be solved even with bias.
When you use ANNs, you rarely know about the internals of the systems you want to learn. Some things cannot be learned without a bias. E.g., have a look at the following data: (0, 1), (1, 1), (2, 1), basically a function that maps any x to 1.
If you have a one layered network (or a linear mapping), you cannot find a solution. However, if you have a bias it's trivial!
In an ideal setting, a bias could also map all points to the mean of the target points and let the hidden neurons model the differences from that point.
Modification of neuron WEIGHTS alone only serves to manipulate the shape/curvature of your transfer function, and not its equilibrium/zero crossing point.
The introduction of bias neurons allows you to shift the transfer function curve horizontally (left/right) along the input axis while leaving the shape/curvature unaltered.
This will allow the network to produce arbitrary outputs different from the defaults and hence you can customize/shift the input-to-output mapping to suit your particular needs.
See here for graphical explanation:
http://www.heatonresearch.com/wiki/Bias
In a couple of experiments in my masters thesis (e.g. page 59), I found that the bias might be important for the first layer(s), but especially at the fully connected layers at the end it seems not to play a big role.
This might be highly dependent on the network architecture / dataset.
If you're working with images, you might actually prefer to not use a bias at all. In theory, that way your network will be more independent of data magnitude, as in whether the picture is dark, or bright and vivid. And the net is going to learn to do it's job through studying relativity inside your data. Lots of modern neural networks utilize this.
For other data having biases might be critical. It depends on what type of data you're dealing with. If your information is magnitude-invariant --- if inputting [1,0,0.1] should lead to the same result as if inputting [100,0,10], you might be better off without a bias.
Bias determines how much angle your weight will rotate.
In a two-dimensional chart, weight and bias can help us to find the decision boundary of outputs.
Say we need to build a AND function, the input(p)-output(t) pair should be
{p=[0,0], t=0},{p=[1,0], t=0},{p=[0,1], t=0},{p=[1,1], t=1}
Now we need to find a decision boundary, and the ideal boundary should be:
See? W is perpendicular to our boundary. Thus, we say W decided the direction of boundary.
However, it is hard to find correct W at first time. Mostly, we choose original W value randomly. Thus, the first boundary may be this:
Now the boundary is parallel to the y axis.
We want to rotate the boundary. How?
By changing the W.
So, we use the learning rule function: W'=W+P:
W'=W+P is equivalent to W' = W + bP, while b=1.
Therefore, by changing the value of b(bias), you can decide the angle between W' and W. That is "the learning rule of ANN".
You could also read Neural Network Design by Martin T. Hagan / Howard B. Demuth / Mark H. Beale, chapter 4 "Perceptron Learning Rule"
In simpler terms, biases allow for more and more variations of weights to be learnt/stored... (side-note: sometimes given some threshold). Anyway, more variations mean that biases add richer representation of the input space to the model's learnt/stored weights. (Where better weights can enhance the neural net’s guessing power)
For example, in learning models, the hypothesis/guess is desirably bounded by y=0 or y=1 given some input, in maybe some classification task... i.e some y=0 for some x=(1,1) and some y=1 for some x=(0,1). (The condition on the hypothesis/outcome is the threshold I talked about above. Note that my examples setup inputs X to be each x=a double or 2 valued-vector, instead of Nate's single valued x inputs of some collection X).
If we ignore the bias, many inputs may end up being represented by a lot of the same weights (i.e. the learnt weights mostly occur close to the origin (0,0).
The model would then be limited to poorer quantities of good weights, instead of the many many more good weights it could better learn with bias. (Where poorly learnt weights lead to poorer guesses or a decrease in the neural net’s guessing power)
So, it is optimal that the model learns both close to the origin, but also, in as many places as possible inside the threshold/decision boundary. With the bias we can enable degrees of freedom close to the origin, but not limited to origin's immediate region.
In neural networks:
Each neuron has a bias
You can view bias as a threshold (generally opposite values of threshold)
Weighted sum from input layers + bias decides activation of a neuron
Bias increases the flexibility of the model.
In absence of bias, the neuron may not be activated by considering only the weighted sum from the input layer. If the neuron is not activated, the information from this neuron is not passed through rest of the neural network.
The value of bias is learnable.
Effectively, bias = — threshold. You can think of bias as how easy it is to get the neuron to output a 1 — with a really big bias, it’s very easy for the neuron to output a 1, but if the bias is very negative, then it’s difficult.
In summary: bias helps in controlling the value at which the activation function will trigger.
Follow this video for more details.
Few more useful links:
geeksforgeeks
towardsdatascience
Expanding on zfy's explanation:
The equation for one input, one neuron, one output should look:
y = a * x + b * 1 and out = f(y)
where x is the value from the input node and 1 is the value of the bias node;
y can be directly your output or be passed into a function, often a sigmoid function. Also note that the bias could be any constant, but to make everything simpler we always pick 1 (and probably that's so common that zfy did it without showing & explaining it).
Your network is trying to learn coefficients a and b to adapt to your data.
So you can see why adding the element b * 1 allows it to fit better to more data: now you can change both slope and intercept.
If you have more than one input your equation will look like:
y = a0 * x0 + a1 * x1 + ... + aN * 1
Note that the equation still describes a one neuron, one output network; if you have more neurons you just add one dimension to the coefficient matrix, to multiplex the inputs to all nodes and sum back each node contribution.
That you can write in vectorized format as
A = [a0, a1, .., aN] , X = [x0, x1, ..., 1]
Y = A . XT
i.e. putting coefficients in one array and (inputs + bias) in another you have your desired solution as the dot product of the two vectors (you need to transpose X for the shape to be correct, I wrote XT a 'X transposed')
So in the end you can also see your bias as is just one more input to represent the part of the output that is actually independent of your input.
To think in a simple way, if you have y=w1*x where y is your output and w1 is the weight, imagine a condition where x=0 then y=w1*x equals to 0.
If you want to update your weight you have to compute how much change by delw=target-y where target is your target output. In this case 'delw' will not change since y is computed as 0. So, suppose if you can add some extra value it will help y = w1x + w01, where bias=1 and weight can be adjusted to get a correct bias. Consider the example below.
In terms of line slope, intercept is a specific form of linear equations.
y = mx + b
Check the image
image
Here b is (0,2)
If you want to increase it to (0,3) how will you do it by changing the value of b the bias.
For all the ML books I studied, the W is always defined as the connectivity index between two neurons, which means the higher connectivity between two neurons.
The stronger the signals will be transmitted from the firing neuron to the target neuron or Y = w * X as a result to maintain the biological character of neurons, we need to keep the 1 >=W >= -1, but in the real regression, the W will end up with |W| >=1 which contradicts how the neurons are working.
As a result, I propose W = cos(theta), while 1 >= |cos(theta)|, and Y= a * X = W * X + b while a = b + W = b + cos(theta), b is an integer.
Bias acts as our anchor. It's a way for us to have some kind of baseline where we don't go below that. In terms of a graph, think of like y=mx+b it's like a y-intercept of this function.
output = input times the weight value and added a bias value and then apply an activation function.
The term bias is used to adjust the final output matrix as the y-intercept does. For instance, in the classic equation, y = mx + c, if c = 0, then the line will always pass through 0. Adding the bias term provides more flexibility and better generalisation to our neural network model.
The bias helps to get a better equation.
Imagine the input and output like a function y = ax + b and you need to put the right line between the input(x) and output(y) to minimise the global error between each point and the line, if you keep the equation like this y = ax, you will have one parameter for adaptation only, even if you find the best a minimising the global error it will be kind of far from the wanted value.
You can say the bias makes the equation more flexible to adapt to the best values

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