Metadynamics As a Tool for Mapping the Conformational and Free-Energy Space of Peptides — The Alanine Dipeptide Case Study

2010 ◽  
Vol 114 (16) ◽  
pp. 5632-5642 ◽  
Author(s):  
Jiří Vymětal ◽  
Jiří Vondrášek
Keyword(s):  
Free Energy ◽  
Energy Space ◽  
Alanine Dipeptide

Linear free energy relationships for transition metal chemistry: case study of CH activation with copper–oxygen complexes

2020 ◽  
Vol 22 (14) ◽  
pp. 7155-7159 ◽  
Author(s):  
Zhenzhuo Lan ◽  
Shaama Mallikarjun Sharada
Keyword(s):  
Free Energy ◽  
Transition Metal ◽  
Transition Metal Complexes ◽  
Linear Free Energy Relationships ◽  
Computational Framework ◽  
Ch Activation ◽  
Linear Free Energy ◽  
Energy Relationships ◽  
Oxygen Complexes

We propose a computational framework for developing Taft-like linear free energy relationships to characterize steric effects on the catalytic activity of transition metal complexes.

scholarly journals Combining Active Inference and Hierarchical Predictive Coding: A Tutorial Introduction and Case Study

2019 ◽  
Author(s):  
Beren Millidge
Keyword(s):  
Free Energy ◽  
Reinforcement Learning ◽  
Predictive Coding ◽  
Action Selection ◽  
Proof Of Concept ◽  
Active Inference ◽  
Energy Principle ◽  
Free Energy Principle ◽  
Perceptual Model

This paper combines the active inference formulation of action (Friston, 2009) with hierarchical predictive coding models (Friston, 2003) to provide a proof-of-concept implementation of an active inference agent able to solve a common reinforcement learning baseline -- the cart-pole environment in OpenAI gym. It demonstrates empirically that predictive coding and active inference approaches can be successfully scaled up to tasks more challenging than the mountain car (Friston 2009, 2012). We show that hierarchical predictive coding models can be learned from scratch during the task, and can successfully drive action selection via active inference. To our knowledge, it is the first implemented active inference agent to combine active inference with a hierarchical predictive coding perceptual model. We also provide a tutorial walk-through of the free-energy principle, hierarchical predictive coding, and active inference, including an in-depth derivation of our agent.

Sign in / Sign up

Export Citation Format

Share Document