Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Molecular and Ionic Solids

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy

The kinetic molecular theory qualitatively explains the behaviors described by the various gas laws. The postulates of this theory may be applied in a more quantitative fashion to derive these individual laws.

You might also read

Related Articles

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

Sort by

Same author

Lipoprotein lipase facilitates Aβ transport across the blood-brain barrier via LRP1: Validation of the obesity paradox in Alzheimer's disease.

Journal of advanced research·2026

Same author

Comparative Genomics Reveals Genetic Adaptations to Diving-Associated Foraging in Anseriformes.

Ecology and evolution·2026

Same author

Flexible fiber studied in fluid flow using a variational method.

Physical review. E·2026

Same author

Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction.

Journal of chemical information and modeling·2026

Same author

Genomic Insights Into Carnivorous Fish in the Characiformes.

Ecology and evolution·2026

Same author

Assessing the performance of multimodal large language models in experimental information extraction from liquid-liquid phase separation literature.

Scientific reports·2026

Same journal

Current status of room temperature magnetic compensation in impurity-doped Mn<sub>4</sub>N epitaxial thin films.

Science and technology of advanced materials·2026

Same journal

Group 8 metallocenes as single-source precursors for the synthesis of light-element-stabilized FCC phases under extreme conditions.

Science and technology of advanced materials·2026

Same journal

Reproducible chiroptical activity from aggregated chiral thienopyrroledione-fluorene π‑conjugated polymers.

Science and technology of advanced materials·2026

Same journal

Wet etching of (-102) β-Ga<sub>2</sub>O<sub>3</sub> with tetramethylammonium hydroxide (TMAH).

Science and technology of advanced materials·2026

Same journal

A novel approach to micro-fabricated thermoelectric generators with SrTiO<sub>3</sub>.

Science and technology of advanced materials·2026

Same journal

Probing the Hall anomaly and electronic structure in kagome metal RbV<sub>3</sub>Sb<sub>5</sub> under hydrostatic pressure.

Science and technology of advanced materials·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Feb 14, 2026

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Published on: October 25, 2016

ChemTS: an efficient python library for de novo molecular generation.

Xiufeng Yang¹, Jinzhe Zhang², Kazuki Yoshizoe³

¹Graduate School of Frontier Sciences, The University of Tokyo, Kashiwa, Japan.

Science and Technology of Advanced Materials

|February 14, 2018

Summary

This summary is machine-generated.

ChemTS, a new Python library, combines Monte Carlo tree search and recurrent neural networks (RNNs) for efficient *de novo* molecular design. It excels at optimizing properties like partition coefficient and synthesizability in large chemical spaces.

Keywords:

404 Materials informatics / Genomics 60 New topics/Others Molecular design Monte Carlo tree search python library recurrent neural network

More Related Videos

Hybrid De Novo Genome Assembly for the Generation of Complete Genomes of Urinary Bacteria using Short- and Long-read Sequencing Technologies

Hybrid De Novo Genome Assembly for the Generation of Complete Genomes of Urinary Bacteria using Short- and Long-read Sequencing Technologies

Published on: August 20, 2021

De Novo Generation of Somatic Stem Cells by YAP/TAZ

De Novo Generation of Somatic Stem Cells by YAP/TAZ

Published on: May 7, 2018

Related Experiment Videos

Last Updated: Feb 14, 2026

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Generating De Novo Antigen-specific Human T Cell Receptors by Retroviral Transduction of Centric Hemichain

Published on: October 25, 2016

Hybrid De Novo Genome Assembly for the Generation of Complete Genomes of Urinary Bacteria using Short- and Long-read Sequencing Technologies

Hybrid De Novo Genome Assembly for the Generation of Complete Genomes of Urinary Bacteria using Short- and Long-read Sequencing Technologies

Published on: August 20, 2021

De Novo Generation of Somatic Stem Cells by YAP/TAZ

De Novo Generation of Somatic Stem Cells by YAP/TAZ

Published on: May 7, 2018

Area of Science:

Computational chemistry
Materials science
Artificial intelligence in chemistry

Background:

* Designing novel organic materials demands efficient exploration of vast chemical spaces.
* Traditional molecular design relies on combining predefined fragments.
* Deep learning, including recurrent neural networks (RNNs), offers promising *de novo* design capabilities without fragment constraints.

Purpose of the Study:

* Introduce ChemTS, a novel Python library for automated molecular design.
* Develop an algorithm combining Monte Carlo tree search and RNNs for chemical space exploration.
* Demonstrate the efficiency of ChemTS in identifying high-scoring molecules for specific properties.

Main Methods:

* Utilized a combination of Monte Carlo tree search and a recurrent neural network (RNN).
* Developed a Python library, ChemTS, to implement the combined algorithm.
* Benchmarked the algorithm on optimizing the octanol-water partition coefficient and synthesizability.

Main Results:

* ChemTS demonstrated superior efficiency in finding molecules with optimized properties.
* The algorithm successfully navigated a vast chemical space for molecular design.
* High-scoring molecules were identified for the target properties (partition coefficient, synthesizability).

Conclusions:

* ChemTS provides an effective approach for *de novo* molecular design.
* The integration of Monte Carlo tree search and RNNs enhances exploration of chemical space.
* The library offers a powerful tool for accelerating the discovery of functional organic materials.