Imagine this: you’ve spent days computing intricate analyses, and now it’s time to bring your findings to life with a nice plot. You fire up your cluster job, scripts hum along, and… matplotlib throws an error, demanding an X server it can’t find. Frustration sets in. What a waste of computation! What happened? You just forgot to add the -X to your ssh command, or it may be just that X forwarding is not allowed in your cluster. So you will need to rerun your scripts, once you have modified them to generate a file that you can copy to your local machine rather than plotting it directly.
But wait! Plotext to the rescue! This Python package provides an interface nearly identical to matplotlib, allowing you to seamlessly transition your plotting code without sacrificing functionality. But why choose Plotext over the familiar matplotlib? The key lies in its text-based backend. This means it is just printing characters in your console to generate the plots, making it ideal for cluster environments where X servers are often absent or restricted. What do those plots look like? Here is an example:
If you’ve ever worked on machine learning projects, you’ll know that training models is just one aspect of the process. Code setup, configuration management, and ensuring reproducibility can also take up a lot of time. I’m a big fan of PyTorch Lightning primarily because it hides most of the boilerplate code you usually need, making your code more modular and readable. It even allows you to train your models on multiple GPUs with ease. All of this comes with the minor trade-off of learning an intuitive API, which can be easily extended to tweak any low-level details for those rare cases where the standard API falls short.
However, despite finding PyTorch Lightning incredibly useful, there’s one aspect that has always bothered me: the configuration of the model and training hyperparameters in a flexible and reproducible manner. In my view, the best approach to address this is to use configuration files for the various modules involved. These files can be easily overridden at runtime using command-line arguments or environment variables. To achieve this, I developed my own packages, configfile and argParseFromDoc, which facilitates this process.
But now, there’s a tool within the Lightning suite that offers all these features in a seamlessly integrated package. Allow me to introduce you to LightningCLI. This tool streamlines the process of hyperparameter configuration, making it both flexible and reproducible. With LightningCLI, you get the best of both worlds: the power of PyTorch Lightning and a hassle-free setup.
The core idea here is to write a config file (or several) that contains the required parameters for the trainer, the model and the dataset. This is done as yaml files with the following structure.
Where the yaml fields should correspond to the parameters of the PytorchLightning Trainer, and your custom Model and Data classes, that inherit from LightningModule and LightningDataModule. So a full self-contained example could be
import lightning.pytorch as pl
from lightning.pytorch.cli import LightningCLI
class MyModel(pl.LightningModule):
def __init__(self, out_dim: int, learning_rate: float):
super().__init__()
self.save_hyperparameters()
self.out_dim = out_dim
self.learning_rate = learning_rate
self.model = create_my_model(out_dim)
def training_step(self, batch, batch_idx):
out = self.model(batch.x)
loss = self.compute_loss(out, batch.y)
return loss
class MyDataModule(pl.LightningDataModule):
def __init__(self, data_dir: str, image_size: int):
super().__init__()
self.data_dir = data_dir
self.image_size = image_size
def train_dataloader(self):
return create_dataloader(self.image_size, self.data_dir)
def main():
cli = LightningCLI(model_class=MyModel, datamodule_class=MyDataModule)
if __name__ == "__main__":
main()
That can be run easily as
python scrip.py --config config.yaml fit
What is even better is that you can split the configuration into several config files and that the configuration files can refer to Python classes to be instantiated, making this configuration system so flexible that you can literally configure everything you can imagine.
In conclusion, LightningCLI brings the convenience of configuration management, command-line flexibility, and reproducibility to your PyTorch Lightning projects. With simple yet powerful features, it’s a tool that should be part of any machine learning engineer’s toolkit.
In my previous blog post, I explored the capabilities of ChatGPT 3.5, testing its skills as a programmer and mathematician’s assistant. The results were mixed, to say the least. While it could handle simple coding tasks with ease, it faltered when faced with more complex mathematical problems and image manipulation tasks. I concluded that while ChatGPT 3.5 was impressive, it was far from replacing us in our jobs. It was a tool, yes, but one that needed careful supervision and frequent corrections.
Fast forward to today, and we have ChatGPT 4.0 with code interpreter enabled. I approached this new version with the same scepticism I had for its predecessor, but I must admit, my initial impressions have been challenged. The leap from 3.5 to 4.0 is not just a step forward; it’s a giant leap. You can see my experiment here https://chat.openai.com/share/0099a12f-e577-44bd-aa10-7c7508f15f19.
In my previous experiment, I asked ChatGPT 3.5 to translate a 2D image, a task that combines both programming and a bit of maths. The results were less than satisfactory. It was able to write code to translate images if they were in real space, a task that can be easily found searching on the web. However, it struggled to handle images represented in Fourier space correctly, and even with multiple hints, the best it could do was a rough approximation of the correct solution. It took six attempts to get the code automatically generated, and even then, it was far from perfect.
With ChatGPT 4.0, however, the story is different. When asked to perform a similar task, it provided a clear, concise, and correct solution. It understood the concept of image translation in the context of computer vision and image processing, and it was able to generate Python code using the scikit-image package to perform the task. The code was not only syntactically correct but also logically sound, demonstrating a significant improvement in understanding and problem-solving capabilities.
"""
#Me: Can you know provide some python code to translate (pixel shifts) images? And can you execute it?
#Chat gpt: Here's a simple Python example using scikit-image to translate an image:
"""
import numpy as np
import matplotlib.pyplot as plt
from skimage import data
from skimage.transform import AffineTransform, warp
# Load an example image
image = data.camera()
# Define a translation transform
tform = AffineTransform(translation=(50, 50))
# Apply the transform to the image
translated_image = warp(image, tform.inverse)
# Plot the original and translated images
fig, ax = plt.subplots(1, 2)
ax[0].imshow(image, cmap='gray')
ax[0].set_title('Original Image')
ax[1].imshow(translated_image, cmap='gray')
ax[1].set_title('Translated Image')
plt.show()
"""
#Chat gpt:
In this code, AffineTransform is used to define a translation of 50 pixels to the right and 50 pixels down, and warp is used to apply this transform to the image. The result is an image that has been shifted.
However, I must clarify that the current environment doesn't support displaying plots, so the matplotlib part of the code won't work here. You should be able to run it in a Jupyter notebook or similar environment on your local machine. Let me know if you need further help or clarification!
"""
"""
ME: perform the same operation as before but with an image represented in Fourier space.
#Chat gpt:
Sure! However, we need to keep in mind that translating an image in the Fourier domain is not the same as translating an image in the spatial domain. In the Fourier domain, translations are performed by multiplying the image by a complex exponential, which essentially changes the phase of the Fourier transform.
Here is a Python code snippet demonstrating translation in the Fourier domain:
"""
import numpy as np
from skimage import data
from scipy.fft import fft2, ifft2, fftshift, ifftshift
# Load an example image
image = data.camera()
# Compute the 2-dimensional FFT of the image
image_fft = fft2(image)
# Define a translation
dy, dx = 30, 30
# Generate an array with the same size as the image
x = np.arange(0, image.shape[1])
y = np.arange(0, image.shape[0])
xv, yv = np.meshgrid(x, y)
# Create the translation function in Fourier space
translation = np.exp(-2j * np.pi * (dx * xv / image.shape[1] + dy * yv / image.shape[0]))
# Translate the image in Fourier space
translated_image_fft = image_fft * translation
# Transform back to spatial domain
translated_image = np.abs(ifft2(translated_image_fft))
# Now you could plot the images
"""
#Chat gpt:
This code first computes the Fourier transform of the image using fft2. Then it generates a complex exponential function that represents a shift in the Fourier domain. This function is multiplied with the Fourier-transformed image to achieve the translation. Finally, the inverse Fourier transform ifft2 is used to transform the image back to the spatial domain.
As before, the current environment doesn't support displaying plots, so you would need to run this on your local machine to see the translated image.
"""
Another test I revisited was a mathematical problem I had posed to ChatGPT 3.5: “What is the intersection between the unit circle and the curve y = x^2?” The previous version had failed to provide a correct answer. However, ChatGPT 4.0 not only understood the problem but also wrote its own code to solve it, correctly identifying the intersection points. This was a clear demonstration of the AI’s improved mathematical problem-solving capabilities although It’s important to note that only the premium version of ChatGPT 4.0 can run the code it suggests, as it did in the example of the intersection of the unit circle and the parabola. +
ME: Can you tell me which is the intersection between the unit circle and the curve “y= x*x”?
ChatGPT: The unit circle is defined by the equation x2+y2=x2+y2=1. The curve y=x2 is a parabola. To find their intersection, we can substitute y2 from the equation of the parabola into the equation of the circle, and solve for x2. So, we have x2+(x²)²= 1 or x²+x⁴=1 This is a quartic equation and can be difficult to solve, but let’s give it a try. [AND IT STARTS WRITING AND EXECUTING CODE]
So, is my job in danger now? Well, it’s a complex question. The advancements in AI, as demonstrated by the jump from ChatGPT 3.5 to 4.0, are indeed impressive. The AI’s ability to understand complex tasks and generate accurate solutions is growing quite fast. However, it’s important to remember that AI, at its core, is a tool. It’s a tool that can augment our capabilities, automate mundane tasks, and help us solve complex problems. In the end, whether AI becomes a threat or an ally in our jobs depends largely on how we choose to use it. If we see it as a tool to enhance our skills and productivity, then there’s no danger, only opportunity. But if we see it as a replacement for human intelligence and creativity, then we might indeed have cause for concern. For now, though, I believe we’re safe. The Turing test might be a thing of the past, but the “human test” is still very much alive.
Last month, I had the privilege of being invited to the KAUST Research Conference on Computational Advances in Structural Biology, held from May 1-3, 2023. This gave me the opportunity to present some of the latest OPIG works on small molecules while visiting an exceptional campus with state-of-the-art facilities in one of those corners of the world that are not widely known. Moreover, the experience went beyond the impressive surroundings as I had the chance to attend a highly engaging conference and meet many scientists from different backgrounds.
KAUST Library (left) and Dinning Hall (right)
The conference brought together experts in the field to explore cutting-edge developments in computational structural biology. It had a primary focus on advancements in protein structure prediction, multi-scale simulations, and integrative structural biology. Cryo-electron microscopy (cryo-EM) was the most popular experimental technique, with more than a third of the talks dedicated to its applications. These talks showcased impressive examples where structure prediction, simulations, and mid-resolution cryo-EM maps were combined to construct atomic models of large macromolecular complexes.
Notable examples of integrative works were presented by Jan Kosinski and Thomas Miller, among others. Jan Kosinski shared insights into the model of the human nuclear pore complex, highlighting the integration of cryo-electron tomography (cryo-ET), prior experimental knowledge, and AlphaFold predictions. Thomas Miller, on the other hand, presented his work on EM-based visual biochemistry, which combines single-particle cryo-electron microscopy (cryo-EM), and time-resolved experiments, as a tool to study the molecular mechanisms of eukaryotic DNA replication.
There were also several talks about novel algorithms. Nazim Bouatta presented some less-known details about OpenFold and introduced some of their approaches to tackling the problem of multimer modelling. He also announced the future release of folding methods for predicting protein-ligand complexes. Jianlin Cheng presented MULTICOM, their new protein structure predictor based on consensus predictions from Alphafold. Sergei Grudinin showed deep-learning tools able to predict protein dynamics as well as some integrative modelling tools driven by low-resolution experimental observations, such as small-angle scattering.
On the cryo-EM methods side, Mikhail Kudryashev presented TomoBEAR and SUSAN, cryoEM tools developed to automatize the analysis of tomographic data. Johannes Schwab presented dynamight, a deep learning-based approach for heterogeneity analysis in single particle cryo-EM. While, on the ComChem side, Haribabu Arthanari showed their ultra-large Virtual screening platform and Jean-Louis Reymond talked about tools to enumerate, visualize and search the vast chemical space of drug-like molecules
Overall, the conference provided a quite diverse set of talks that facilitated multidisciplinary views and discussions. From protein structure prediction to integrative approaches combining experimental and computational methods, the talks showed the transformative potential of computational analysis in unravelling the complexities of biological macromolecules.
Yesterday I spent a couple of hours playing with ChatGPT. I know, we have some other recent posts about it. It’s so amazing that I couldn’t resist writing another. Apologies for that.
The goal of this post is to determine if I can effectively use ChatGPT as a programmer/mathematician assistant. OK. It was not my original intention, but let’s pretend it was, just to make this post more interesting.
So, I started asking a few very simple programming answers like the following:
Can you implement a function to compute the factorial of a number using a cache? Use python.
And this is what I got.
A clear and efficient implementation of the factorial. This is the kind of answer you would expect from a first year CS student.
A few weeks ago we attended the RSC’s 5th AI in Chemistry conference at Churchill College, Cambridge. It featured research and discussions on a broad range of topics and was attended by a diverse set of more than 200 researchers from academia and industry, including six Opiglets.
One of the recurrent problems I used to have when writing argument parsers is that after refactoring code, I also had to change the argument parser options which generally led to inconsistency between the arguments of the function and some of the options of the argument parser. The following example can illustrate the problem:
def main(a,b):
"""
This function adds together two numbers a and b
param a: first number
param b: second number
"""
print(a+b)
if __name__ == "__main__":
import argparse
parser = argparse.ArgumentParser()
parser.add_argument("--a", type=int, required=True, help="first number")
parser.add_argument("--b", type=int, required=True, help="second number")
args = parser.parse_args()
main(**vars(args))
This code is nothing but a simple function that prints a+b and the argument parser asks for a and b. The perhaps not so obvious part is the invocation of the function in which we have ** and vars. vars converts the named tuple args to a dictionary of the form {“a":1, "b":2}, and ** expands the dictionary to be used as arguments for the function. So if you have main(**{"a":1, "b":2}) it is equivalent to main(a=1, b=2).
Let’s refactor the function so that we change the name of the argument a to num.
I don’t know you, but when I am compiling a complicated program and everything goes straightforward I feel a mixture of joy and surprise. Let’s face it, compiling can be quite frustrating, and if you need to compile something relatively old, chances are that you will spend hours and hours trying to understand the compiler error messages.
Several such compiler errors, that in many cases can be quite convoluted, tell you that your program requires an older version, so you first need to install it. I am going to assume that you have sudo rights, otherwise, we will be playing the game of compiling a compiler, something that I recommend you to do at least and at most once in your life.
In common Linux distributions like Ubuntu, installing an older compiler is as easy as using apt or yum:
As promised, I will tell you about another Linux Horror Story: The Nvidia driver automatic update that breaks your machine. This is a recurrent problem that I have suffered so many times that I tend to disable all Nvidia updates just to avoid it. Unfortunately, I forgot to do so on my new laptop, so it happened once more.
It all started when I tried to connect my dual monitor to my laptop, as I have been doing for the last 8 months. But the SO did not recognize the monitor. After unplugging and plugging my monitor a few times and rebooting my machine several times, I started thinking that it may be a drivers-related problem, so I just executed the command nvidia-smi to check if the GPU drivers were working. A familiar error message confirmed my fears:
NVIDIA-SMI has failed because it couldn’t communicate with the Nvidia driver.
Make sure that the latest NVIDIA driver is installed and running.
If you are lucky enough, this is a consequence of the driver update and rebooting the machine will make it work again. Unfortunately, it was not my case, so I started the process of uninstalling and reinstalling the drivers. To do so, in an Ubuntu machine, you only need to use the following two commands.
Command-Line Interfaces (CLIs) are one of the best ways of providing your programs with useful parameters to customize their execution. If you are not familiar with CLI, in this blog post we will introduce them. Let’s say that you have a program that reads a file, computes something, and then, writes the results into another file. The simplest way of providing those arguments would be:
$ python mycode.py my/inputFile my/outputFile
### mycode.py ###
def doSomething(inputFilename):
with open(inputFilename) as f:
return len(f.readlines())
if __name__ == "__main__":
#Notice that the order of the arguments is important
inputFilename = sys.argv[1]
outputFilename = sys.argv[2]
with open(outputFilename, "w") as f:
f.write( doSomething(inputFilename))
