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4 votes

Artificial intelligence is a hot topic, but should I pursue it if I'm interested in Matter Modeling?

While machine learning is becoming very important, I think physics-based models continue to be necessary in matter modeling. ML models are good for systems where there is a lot of data available. On ...
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8 votes

Artificial intelligence is a hot topic, but should I pursue it if I'm interested in Matter Modeling?

I did my master's research project in predicting absorption spectra using machine learning (with fingerprints). So, my research is somewhat in the field of material modelling you can say. I want to ...
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14 votes
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Artificial intelligence is a hot topic, but should I pursue it if I'm interested in Matter Modeling?

"I am a student now and should decide my major to research soon. AI/ML is a very hot research field and I am very interested in it, but I have some doubts before I study AI/ML." AI is ...
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4 votes

Getting interpretable chemical information from hashed molecular fingerprints

I don't know of any simpler methods. Heuristic methods such as Neural Networks are likely your better option if you wish to actually reconstruct the original molecule. Keep in mind that an active bit ...
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8 votes

What is the best way to measure similarity between molecules of the same formula?

tldr; The most common approach is to use fingerprints and compute the Tanimoto similarity There are a variety of ways to compute "molecular similarity" but the most common approach is to ...
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