Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Associative Learning01:27

Associative Learning

493
Associative learning is a fundamental concept in behavioral psychology, wherein a connection is established between two stimuli or events, leading to a learned response. This process is critical in understanding how behaviors are acquired and modified. Conditioning, the mechanism through which associations are formed, can be divided into two main types: classical conditioning and operant conditioning, each elucidating different aspects of associative learning.
Classical conditioning, also known...
493
Observational Learning01:12

Observational Learning

254
Albert Bandura's observational learning, also known as imitation or modeling, occurs when a person observes and imitates another's behavior. It is a quicker process than operant conditioning. A well-known example is the Bobo doll study, where children who saw an adult acting aggressively towards the doll were more likely to act aggressively when left alone, compared to those who observed a nonaggressive adult. Many psychologists view observational learning as a form of latent learning...
254
Multi-input and Multi-variable systems01:22

Multi-input and Multi-variable systems

137
Cruise control systems in cars are designed as multi-input systems to maintain a driver's desired speed while compensating for external disturbances such as changes in terrain. The block diagram for a cruise control system typically includes two main inputs: the desired speed set by the driver and any external disturbances, such as the incline of the road. By adjusting the engine throttle, the system maintains the vehicle's speed as close to the desired value as possible.
In the absence...
137
Long-term Potentiation01:35

Long-term Potentiation

55.5K
Long-term potentiation, or LTP, is one of the ways by which synaptic plasticity—changes in the strength of chemical synapses—can occur in the brain. LTP is the process of synaptic strengthening that occurs over time between pre- and postsynaptic neuronal connections. The synaptic strengthening of LTP works in opposition to the synaptic weakening of long-term depression (LTD) and together are the main mechanisms that underlie learning and memory.
55.5K
Introduction to Learning01:18

Introduction to Learning

496
Learning is the process of acquiring knowledge or skills through practice or experience, leading to long-lasting behavioral changes. This acquisition occurs through interaction with the environment and requires practice or experience. For instance, mastering a skill such as surfing requires considerable practice and experience, highlighting the essential role of repeated interactions with the environment in learning.
In contrast to learned behaviors, unlearned behaviors such as crying, sexual...
496
Second Derivatives and Laplace Operator01:22

Second Derivatives and Laplace Operator

1.3K
The first order operators using the del operator include the gradient, divergence and curl. Certain combinations of first order operators on a scalar or vector function yield second order expressions. Second-order expressions play a very important role in mathematics and physics. Some second order expressions include the divergence and curl of a gradient function, the divergence and curl of a curl function, and the gradient of a divergence function.
Consider a scalar function. The curl of its...
1.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

From Cation Solvation to Anion Coordination: Lewis-Acidic Boranes Enable Halide Salt Electrolytes.

The journal of physical chemistry. B·2026
Same author

Umbrella Sampling for Excited States Using a Semiempirical Method.

JACS Au·2026
Same author

The entropic barrier around the conical intersection seam.

The Journal of chemical physics·2026
Same author

NATPS: Nonadiabatic Transition Path Sampling Using the Time-Reversible Mapping Approach to Surface Hopping.

The journal of physical chemistry letters·2026
Same author

High-throughput transition-state searches in zeolite nanopores.

Nature computational science·2026
Same author

DiffSyn: a generative diffusion approach to materials synthesis planning.

Nature computational science·2026

Related Experiment Video

Updated: Aug 12, 2025

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions
07:34

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions

Published on: March 25, 2014

10.0K

Learning pair potentials using differentiable simulations.

Wujie Wang1, Zhenghao Wu2, Johannes C B Dietschreit1

  • 1Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.

The Journal of Chemical Physics
|February 1, 2023
PubMed
Summary

We developed a new method called differentiable simulations (DiffSim) to learn molecular interactions from data. This approach uses gradient descent to optimize pair potentials for molecular dynamics simulations, improving accuracy and transferability.

More Related Videos

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning
12:06

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Published on: March 3, 2023

4.1K
Designing and Implementing Nervous System Simulations on LEGO Robots
10:34

Designing and Implementing Nervous System Simulations on LEGO Robots

Published on: May 25, 2013

15.1K

Related Experiment Videos

Last Updated: Aug 12, 2025

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions
07:34

A Simple Stimulatory Device for Evoking Point-like Tactile Stimuli: A Searchlight for LFP to Spike Transitions

Published on: March 25, 2014

10.0K
Analyzing Mitochondrial Morphology Through Simulation Supervised Learning
12:06

Analyzing Mitochondrial Morphology Through Simulation Supervised Learning

Published on: March 3, 2023

4.1K
Designing and Implementing Nervous System Simulations on LEGO Robots
10:34

Designing and Implementing Nervous System Simulations on LEGO Robots

Published on: May 25, 2013

15.1K

Area of Science:

  • Computational chemistry
  • Materials science
  • Statistical mechanics

Background:

  • Learning accurate interatomic potentials is crucial for molecular simulations.
  • Traditional methods for potential fitting can be limited in scope and efficiency.

Purpose of the Study:

  • To introduce a general stochastic method for learning pair interactions from data.
  • To enable direct optimization of interaction potentials using differentiable simulations.

Main Methods:

  • Utilized differentiable simulations (DiffSim) with molecular dynamics (MD).
  • Defined a loss function based on structural observables like the radial distribution function.
  • Employed stochastic gradient descent and backpropagation to optimize potentials.

Main Results:

  • Successfully recovered simple pair potentials (e.g., Lennard-Jones) from radial distribution functions.
  • Demonstrated that DiffSim can explore a wider range of potentials than iterative Boltzmann inversion.
  • Showcased simultaneous fitting of potentials for varying temperatures and compositions.

Conclusions:

  • DiffSim offers a flexible and powerful approach for learning interatomic potentials.
  • The method enhances the transferability of learned potentials across different conditions.
  • This technique opens new possibilities for accurate molecular modeling.