Канал: Center for Computer-Assisted Synthesis

A.I. Meets Chemistry #science

A.I. Meets Chemistry #science

Discover the Center for Computer-Assisted Synthesis with Prof Andre Isaacs #science #innovation #nsf

Discover the Center for Computer-Assisted Synthesis with Prof Andre Isaacs #science #innovation #nsf

Computer-Assisted Synthesis in the Lab with Professor Dean Toste

Computer-Assisted Synthesis in the Lab with Professor Dean Toste

Breaking Down the Barriers Between Chemists and Computer Scientists with Robert Paton

Breaking Down the Barriers Between Chemists and Computer Scientists with Robert Paton

Teaser: Breaking Down the Barriers Between Chemists and Computer Scientists

Teaser: Breaking Down the Barriers Between Chemists and Computer Scientists

The Importance of Collaboration and Ethics with Nitesh Chawla and Wei Wang

The Importance of Collaboration and Ethics with Nitesh Chawla and Wei Wang

The Importance of Collaboration and Ethics with Nitesh Chawla and Wei Wang Teaser

The Importance of Collaboration and Ethics with Nitesh Chawla and Wei Wang Teaser

Changing the Face of Chemistry: Training the Next Generation of Scientists

Changing the Face of Chemistry: Training the Next Generation of Scientists

Changing the Face of Chemistry with Andre Isaacs

Changing the Face of Chemistry with Andre Isaacs

The Future of Chemistry: Data, A.I., and C-CAS | Connor Coley & Xiangliang Zhang Discuss"

The Future of Chemistry: Data, A.I., and C-CAS | Connor Coley & Xiangliang Zhang Discuss"

Exploring the Intersection of Chemistry and Computer Science Teaser with Professors Coley and Zhang

Exploring the Intersection of Chemistry and Computer Science Teaser with Professors Coley and Zhang

The Open Reaction Database Tutorial

The Open Reaction Database Tutorial

DBStep Tutorial

DBStep Tutorial

Workflow Automation with AQME

Workflow Automation with AQME

Kraken: Data-driven optimization of ligands

Kraken: Data-driven optimization of ligands

Computer Assisted Synthesis Planning 3 Applications

Computer Assisted Synthesis Planning 3 Applications

Computer-Assisted Synthesis Planning 2 Applications

Computer-Assisted Synthesis Planning 2 Applications

Computer Assisted Synthesis Planning 1 Introduction

Computer Assisted Synthesis Planning 1 Introduction

EDBO+ Tutorial

EDBO+ Tutorial

Molecular Fingerprints: Clashing & Clustering

Molecular Fingerprints: Clashing & Clustering

String-Based Molecular Representation

String-Based Molecular Representation

An introduction to GitHub

An introduction to GitHub

Heterogeneous Knowledge Graphs

Heterogeneous Knowledge Graphs

Introduction to Conformational Searching

Introduction to Conformational Searching

Molecular Property Prediction with Graph Neural Networks

Molecular Property Prediction with Graph Neural Networks

Substructure Filtering in RDKit

Substructure Filtering in RDKit

Conformational Searching in Macromodel

Conformational Searching in Macromodel

Modern Steric Parameters

Modern Steric Parameters

An introduction to Molecular Featurization

An introduction to Molecular Featurization

Generating Potential Energy Surfaces in Python

Generating Potential Energy Surfaces in Python

Representing molecules as Graph Neural Networks

Representing molecules as Graph Neural Networks

Training Graph Neural Networks (GNNs)

Training Graph Neural Networks (GNNs)

Data Scrubbing

Data Scrubbing

Applications to “over the arrow’ optimization

Applications to “over the arrow’ optimization

Introduction to Bayesian Optimization

Introduction to Bayesian Optimization

Zoomin’ with Fernanda Duarte – When to trust computational chemistry models

Zoomin’ with Fernanda Duarte – When to trust computational chemistry models

Zoomin' with Jessica Kisunzu - Streamlining Synthesis to take the Next Step

Zoomin' with Jessica Kisunzu - Streamlining Synthesis to take the Next Step

Zoomin' with Abby Doyle - The proof is in the pudding

Zoomin' with Abby Doyle - The proof is in the pudding

Zoomin' with Matthew Sigman - The 'secret sauce' is still the chemistry

Zoomin' with Matthew Sigman - The 'secret sauce' is still the chemistry