Predictive collective variable discovery with deep Bayesian models

نویسندگان
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Scalable Bayesian Kernel Models with Variable Selection

Nonlinear kernels are used extensively in regression models in statistics and machine learning since they often improve predictive accuracy. Variable selection is a challenge in the context of kernel based regression models. In linear regression the concept of an effect size for the regression coefficients is very useful for variable selection. In this paper we provide an analog for the effect ...

متن کامل

Interpreting Deep Classification Models with Bayesian Inference

In this paper, we propose a novel approach to interpret a well-trained classification model through systematically investigating effects of its hidden units on prediction making. We search for the core hidden units responsible for predicting inputs as the class of interest under the generative Bayesian inference framework. We model such a process of unit selection as an Indian Buffet Process, a...

متن کامل

Bayesian variable order Markov models

We present a simple, effective generalisation of variable order Markov models to full online Bayesian estimation. The mechanism used is close to that employed in context tree weighting. The main contribution is the addition of a prior, conditioned on context, on the Markov order. The resulting construction uses a simple recursion and can be updated efficiently. This allows the model to make pre...

متن کامل

Hunting for predictive computational drug-discovery models.

The Keystone Symposium on Computer-Aided Drug Design was held at Steamboat Springs (CO, USA), from March 29th to the 3rd of April, 2008. The organizers brought together approximately 180 participants, representing a cross-section of viewpoints from academia and the pharmaceutical industry. Since it is a young discipline, it was a privilege to have a keynote introduction from one of the original...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: The Journal of Chemical Physics

سال: 2019

ISSN: 0021-9606,1089-7690

DOI: 10.1063/1.5058063