How graph neural networks work for molecular generation? - graph-neural-network

I am learning AI for the sake of applying it to the field of chemistry, specifically, molecular generation. I finished learning about how to generate novel molecules using RNN-based architectures such as GRU and LSTM. The process in these architectures is as follows:
the input is a character of a known molecule (represented in a string format), the model's task is to predict the next character, therefore the output is a softmax probability over all characters. Then the loss is computed as the cross-entropy between the predicted character and the real one.
I am now moving to graph neural networks as they seem to provide more advantages over RNN-based architectures. Although I did my research, I could not understand how they work for this task (i.e., molecule generation). I mean, similarly, what is the input, the output, and the loss function that we are trying to minimize in GNN-based molecular generation? Thanks in advance.

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Deep Learning for Acoustic Emission concrete fracture speciments: regression on-set time and classification of type of failure

How can I use deep learning for both regression and classification tasks?
I am facing a problem with acoustic emission on fracture with concrete speciment. The objective is to find automatically the on-set time instant (time at the beginning of the acoustic emission) and the slope with the peak value to determine the kind of fracture (mode I or mode II based on the raise angle RA).
I have tried Regional CNN to work with images of the signals Fine-tuning Faster-RCNN using pytorch, but unfortunately the results are not outstanding up to now.
I would like to work with sequences (time series) of amplitude data according to a certain sampling frequency, but they have different length each. How can I deal with this problem?
Can I make a 1D-CNN which makes a sort of anomaly detection based on the supervised point that I can mark manually on training examples?
I have a certain number of recordings which I would like to exploit to train the model sampled at 100Hz. In examples on anomaly detection like Timeseries anomaly detection using an Autoencoder, they use the same time series and they perform a window with sliding 1 time step in order to obtain about 3700 to train their neural network. Instead I have different number of recordings (time series) each of them with a certain on-set time instant and different global length in seconds. How can I manage it?
I actually need the time instant of the beginning of the signal and the maximum point to define the raise angle and classify the type of fracture. Can I make classification directly with CNN simultaneously with regression tasks of the on-set time instant?
Thank you in advance!
I finally solved, thanks to the fundamental suggestion by #JonNordby, using Sound Event Detection method. We adopted and readapted the code from GitHub YashNita.
I labelled the data according to the following image:
Then, I adopted the method for extracting features from computing the spectrogram of the input signals:
And finally we were able to get a more precise output recognition of the Seismic Event Detection which is directly connected to the Acoustic Emission Event detection, obtaining the following result:
For the moment, only the event recognition phase was done, but it would be simple to readapt also to conduct classification of mode I or mode II of cracking.

How to Train End to End model with Part RNN and Part Graph Neural Network?

I am currently working on a project in which I need to use RNNs in part of a neural network. Essentially the RNN would take in a text of variable length and output a feature representation. This feature representation would then be clubbed with some more feature vectors and fed to a different graph neural network. Some loss would be calculated on the output of the graph neural network and this loss would be backpropagated across the entire network including the RNN and be used to train the entire end to end network.
However, I am not able to wrap my head around how I can use the RNN as a part of another different non-sequential model. I use PyTorch for most of my work.
Can anyone suggest any way in which I may address this problem. Or refer to any material which might be useful.
Thanks

How necessary are activation functions after dense layer in neural networks?

I'm currently training multiple recurrent convolutional neural networks with deep q-learning for the first time.
Input is a 11x11x1 matrix, each network consists of 4 convolutional layer with dimensions 3x3x16, 3x3x32, 3x3x64, 3x3x64. I use stride=1 and padding=1. Each convLayer is followed by ReLU activation. The output is fed into a feedforward fully-connected dense layer with 128 units and after that into an LSTM layer, also containing 128 units. Two following dense layer produce separate advantage and value steams.
So training is running for a couple of days now and now I've realized (after I've read some related paper), I didn't add an activation function after the first dense layer (as in most of the papers). I wonder if adding one would significantly improve my network? Since I'm training the networks for university, I don't have unlimited time for training, because of a deadline for my work. However, I don't have enough experience in training neural networks, to decide on what to do...
What do you suggest? I'm thankful for every answer!
If I have to talk in general using an activation function helps you to include some non-linear property in your network.
The purpose of an activation function is to add some kind of non-linear property to the function, which is a neural network. Without the activation functions, the neural network could perform only linear mappings from inputs x to the outputs y. Why is this so?
Without the activation functions, the only mathematical operation during the forward propagation would be dot-products between an input vector and a weight matrix. Since a single dot product is a linear operation, successive dot products would be nothing more than multiple linear operations repeated one after the other. And successive linear operations can be considered as a one single learn operation.
A neural network without any activation function would not be able to realize such complex mappings mathematically and would not be able to solve tasks we want the network to solve.

How to input audio data into deep learning algorithm?

I'm very new in deep learning, and I'm targeting to use GAN (Generative Adversarial Network) to recognize emotional speech. I've only known images being as inputs to most deep learning algorithms, such as GAN. but I'm curious as to how audio data can be an input into it, besides of using images of the spectrograms as the input. also, i'd appreciate it if you can explain it in laymen terms.
Audio data can be be represented in form of numpy arrays but before moving to that you must understand what audio really is. If you give a thought on what an audio looks like, it is nothing but a wave like format of data, where the amplitude of audio change with respect to time.
Assuming that our audio is represented in time domain, we can extract the values at every half-second(arbitrary). This is called sampling rate.
Converting the data into frequency domain can reduce the amount of computation requires as the sampling rate is less.
Now, let's load the data. We'll use a library called librosa , which can be installed using pip.
data, sampling_rate = librosa.load('audio.wav')
Now, you have both the data and the sampling rate. We can plot the waveform now.
librosa.display.waveplot(data, sr=sampling_rate)
Now, you have the audio data in form of numpy array. You can now study the features of the data and extract the ones you find interesting to train your models.
Further to Ayush’s discussion, for information on the challenges and work arounds of dealing with large amounts of data at different time scales in audio data I suggest this post on WaveNet: https://deepmind.com/blog/article/wavenet-generative-model-raw-audio
After that it sounds like you want to do classification. In that case a GAN on it’s own is not suitable. If you have plenty of data you could use a straight LSTM (or another type of RNN) which is designed to model time series, or you can take set sized chunks of input and use a 1-d CNN (similar to WaveNet). If you have lots of unlabelled data from the same or similar domain and limited training data you could use a GAN to learn to generate new samples, then use the discriminator from the GAN as pre-trained weights for a CNN classifier.
Since you are trying to perform Speech Emotion Recognition (SER) using deep learning, you can go for a recurrent architecture (LSTM or GRU) or a combination of CNN and recurrent network architecture (CRNN) instead of GANs since GANs are complicated and difficult to train.
In a CRNN, the CNN layers will extract features of varying details and complexity, whereas the recurrent layers will take care of the temporal dependencies. You can then finally use a fully connected layer for regression or classification output, depending on whether your output label is discrete (for categorical emotions like angry, sad, neutral etc) or continuous (arousal and valence space).
Regarding the choice of input, you can use either a spectrogram input (2D) or raw speech signal (1D) as input. For spectrogram input, you have to use a 2D CNN whereas for a raw speech signal you can use a 1D CNN. Mel scale spectrograms are usually preferred over linear spectrograms since our ears hear frequencies in log scale and not linearly.
I have used a CRNN architecture to estimate the level of verbal conflict arising from conversational speech. Even though it is not SER, it is a very similar task.
You can find more details in the paper
http://www.eecs.qmul.ac.uk/~andrea/papers/2019_SPL_ConflictNET_Rajan_Brutti_Cavallaro.pdf
Also, check my github code for the same paper
https://github.com/smartcameras/ConflictNET
and a SER paper whose code I reproduced in Python
https://github.com/vandana-rajan/1D-Speech-Emotion-Recognition
And finally as Ayush mentioned, Librosa is one of the best Python libraries for audio processing. You have functions to create spectrograms in Librosa.

conditional random field in semantic segmentation

Are CRF (Conditional Random Fields) still actively used in semantic segmentation tasks or do the current deep neural networks made them unnecessary ?
I've seen both of the answers in academic papers and, since it seems quite complicated to implement and infer, I would like to have opinions on them before trying them out.
Thank you
The CRFs are still used for the tasks of image labeling and semantic image segmentation along with the DNNs. In fact, CRFs and DNNs are not self-excluding techniques and a lot of recent publications use both of them.
CRFs are based on probabilistic graphical models, where graph nodes and edges represent random variables, initialized with potential functions. DNN can be used as such potential function:
Conditional Random Fields Meet Deep Neural Networks for Semantic Segmentation
Conditional Random Fields as Recurrent Neural Networks
Brain Tumor Segmentation with Deep Neural Network (Future Work Section)
DCNN may be used for the feature extraction process, which is an essential step in applying CRFs:
Environmental Microorganism Classification Using Conditional Random Fields and Deep Convolutional Neural Networks
Conditional Random Field and Deep Feature Learning for Hyperspectral Image Segmentation
There are also toolkits, combining both CRFs and DNNs:
Direct graphical models C++ library