127 karma · joined December 20, 2014
We wanted to make Machine-Learning based dialogue usable for as many developers as possible. There's so much great research in conversational AI but very little that developers can actually use to build bots and voice apps.
One of the big challenges was making Rasa Core useful on day one, when you have no training data. We came up with the interactive learning approach, where you teach the system by talking to it and providing feedback. Rasa lets you scale from nothing up to a robust dialogue system trained on a large number of real conversations.
We're so happy with the community that's developed around Rasa NLU, and so we're really, really excited to see what people build with Core.
Sure, many of those things could come in handy in the future - but there are far more difficult things which you also have to learn "as you go".
We're currently working on a really ambitious new way to represent environments, but it's really preliminary at the moment.
Regarding your ion issue, what about the angular components? The radial functions really only tell you so much...
But more fundamentally, what do you mean by ion energy levels? I'm presuming you mean a metallic nucleus+core electrons, in a condensed phase at finite temperature. But of course that `atomic energy' -insofar as it exists- is a continuous function of position and not quantised, so I'm unsure what you mean by energy levels in this context.
Is there a personality type which makes for better programmers?
Character of the archetypical left-brained person: fastidious strong logical/reasoning skills thinks in terms of structures
whereas the right-brained person finds creative/un-obvious solutions to problems good at thinking laterally thinks in analogies, better at spotting similarities than differences
Now there are many different ‘modes of thought’ a programmer encounters: coming up with the organising principles of a framework, chasing down a Heisenbug, finding a (slightly dirty) solution which saves having to re-write masses of code; these require very different cognitive skills.
Do different parts of a companies’ dev community tend to be populated by one personality type? Should even small teams contain a mix?
Is it possible to be a very right-brained, very productive programmer? And if so, is it at all clear to non-programmers that a career in software development is possible if you’re the “creative type”?
Regarding LAMMPS, actually the GAP code is now also easily usable there with this plugin : https://github.com/libAtoms/QUIPforLAMMPS
The bispectrum is indeed a very powerful tool, but is not the ideal feature vector for representing the atomic environment. You should have a read of Bartok's more recent paper on this: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.184... . One of the issues is that the bispectrum starts with an approximation of the neighbourhood atomic density as a sum of delta functions. Trying to represent such sharp features in a basis set expansion is actually very slowly converging. So the idea behind SOAP is to build a covariance kernel by directly comparing a smooth measure of the similarity of environments, which is also invariant to all physically relevant symmetry operations.
I would also like to add that in addition to GAP and SNAP, there are people like Jörg Behler doing this with Neural Networks and Francesco Paesani/Greg Medders with a different regression schemes. But in addition to making potential energy surfaces there are people like Paul Popelier `learning' atomic charges for building force fields and people in Vijay Pande's group doing machine learning on MD trajectories, which is something that excites me a great deal and I would love to understand in more detail.
It's a very exciting time to be in this field!
This is an informal talk at the big-O meetup in London discussing the application of machine learning to quantum mechanical simulations of atoms and molecules. This is a particularly demanding application of machine learning techniques. The requirements for regression accuracy are very high, and in addition a number of physical laws need to be obeyed by the learning algorithm. The point of the talk is to invite discussion about the relative merits of domain expertise versus general-purpose algorithms for high-performance machine learning.
The Law of printf debugging: debugging messages inserted to track down unwanted behavior asymptotically approach "o_O"
-- @a_cowley
So thanks alixander for a considerable step in the right direction.