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First of all, thanks for the paper and the source code!
I'm using this repository as a baseline code trying to reproduce the result and trying to improving MCMC sampling. You give 2 option to gene…
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The score-based generative models sometimes us a Langevin Dynamics step to de-noise samples; see [NCSN](https://arxiv.org/abs/2006.09011). In the diffusion model for generating molecule conformations,…
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https://arxiv.org/abs/1712.01076v1
TMats updated
6 years ago
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# Bayesian Posterior Sampling (3) Langevin Dynamics and Diffusion Models — Yuanzhi Zhu
[https://yuanzhi-zhu.github.io/2023/07/05/Langevin-Dynamics-and-Diffusion-Models/](https://yuanzhi-zhu.github.…
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In addition to the `MapDeconvolver` it would be great support MCMC sampling as well. This could be achieved by using e.g. https://docs.pyro.ai/.
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Similar to #244. Currently, the only way of freezing certain atoms in a simulation in place (at least that I'm aware of) is by using an `ase` calculator which outputs 0 forces on the respective atoms.…
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System information
Have I written custom code (as opposed to using a stock example script provided in TensorFlow): yes
OS Platform and Distribution (e.g., Linux Ubuntu 16.04): Linux Ubuntu 16.04
…
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Right now, the integrator is chosen globally (via integ_switch).
Specific intregrators contain their own loop over all particles.
This has two weaknesses:
* some common functions like Verlet list upd…
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Here a proposal for a feature enhancement:
My understanding is that @oadoug and @jamesgardner1421 have already implemented a 2TM-MDEF dynamics approach, so given a T_el(t) profile, MDEF dynamics …
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official repo: https://github.com/Kim-Dongjun/Soft-Truncation
https://kimjy99.github.io/%EB%85%BC%EB%AC%B8%EB%A6%AC%EB%B7%B0/soft-truncation/
https://lilianweng.github.io/posts/2021-07-11-diffus…