Scientific Computing World

Editor's picks

Credit: Gorodenkoff/Shutterstock

A Cautionary Tale for AI in Small Molecule Drug Discovery

Despite the buzz around artificial intelligence (AI), most industry insiders know that the use of machine learning (ML) in drug discovery is nothing new. For more than a decade, researchers have used computational techniques for many purposes, such as finding hits, modelling drug-protein interactions, and predicting reaction rates.

drug discovery, AI

Credit: ECP

Analysis and opinion

Exascale legacy

The Exascale Computing Projects, Doug Kothe, discusses the lasting impact of exascale development

Exascale

Analysis and opinion

Supporting skill progression in HPC

DiRAC has created a structured training programme with a user feedback loop to drive training and skills development across its entire user-base

HPC, Skills and training

News

Credit: Thor Balkhed/Linköping University

AI

Sweden accelerates its AI research

25 January 2023

The Berzelius supercomputer at Linköping University is gearing up for a major upgrade to advance machine learning, healthcare and computer vision research

News

Credit: Aston University

Virology

Researcher completes computational reconstruction of a virus

20 January 2023

A researcher from the university of Aston has created the first ever computer reconstruction of a virus, including its complete native genome

Credit: Ohio Supercomputer Center

HPC

Ohio Supercomputer Center launches GPU cluster

19 January 2023

OSC launched Ascend to provide GPU resources to process research and simulations that rely on AI, big data and machine learning

Credit: Song_about_summer/Shutterstock

NSF provides scholarships for next generation cybersecurity experts

15 January 2023

The US National Science Foundation CyberCorps Scholarship for Service program is providing more than $29 million in new funding to nine universities in 2023

Analysis & opinion

Dr Eddie Cano-Gamez Credit: The Wellcome Sanger Institute

Genomics

Predicting infection

22 January 2023

Dr Eddie Cano-Gamez discusses how machine learning is helping researchers to classify patients with sepsis, leading to more effective, personalised treatments

Dr James McCafferty Credit: Sanger

Genomics

Managing change in genomics

22 January 2023

Dr James McCafferty discusses how changes to the interface between science and technology are shaping future genomics research

Analysis & opinion

Credit: ECP

Exascale

Exascale legacy

02 December 2022

The Exascale Computing Projects, Doug Kothe, discusses the lasting impact of exascale development

HPC

Supporting skill progression in HPC

30 November 2022

DiRAC has created a structured training programme with a user feedback loop to drive training and skills development across its entire user-base

Credit: Gorodenkoff/Shutterstock

digital transformation

Driving adoption of the paperless lab in India

17 November 2022

Sachin Bhandari provides an overview of his talk at the upcoming Paperless Academy India

Features

Credit: Gorodenkoff/Shutterstock

Cloud Computing

Cloud capabilities

14 January 2023

A recurring issue with companies looking to migrate their LIMS and other lab software into the cloud, is that a lot of that hardware or software may be very specialised. It may also have become embedded into the existing lab network, and so is difficult to disentangle, explained James Pena, product manager, digital science at Thermo Fisher Scientific.

automotive

Automotive innovation

26 October 2022

Driven by increasingly stringent environmental regulations, changing consumer behaviour and technological advances, the automotive industry is evolving rapidly, writes James Bakwell

Features

Credit: whiteMocca/Shutterstock

Scaling software for HPC

18 September 2022

The difference between serial and parallel programming is enormous and increases when the objective is to take it to a high-performance ecosystem. The training process cannot focus only on learning specific technologies: scaling for HPC supposes a change in the way of analysing, planning and building software.

Credit: Dassault Systèmes

Aerospace

Flying High

07 September 2022

Aerospace is transforming to meet the current innovation and sustainability mandates, and today’s simulation tools are helping engineers design the aircraft of tomorrow. But in an industry entrenched in regulation and with notoriously long lead times, digital change has not always been easy to realise.

'Historically, simulation tools have lagged behind the market requirement, often playing catch up to address new trends and technologies,' according to Paul Lethbridge, director of product marketing at SimScale.

Credit: Gorodenkoff/Shutterstock

Unlocking new treatments with AI

15 August 2022

Scientists and researchers are using AI to help accelerate the discovery of new drugs for a wide variety of different medical applications.

Resources

Automation

Manual No More: Automating the Scientific Data Lifecycle

Some 50-80% of research scientists' and data scientists' time is spent wrestling with data before they can focus on higher value AI/ML and advanced analysis to help bring new life-saving therapeutics to market.

Credit: Gorodenkoff/Shutterstock

chemistry

What you Need to Understand About the State of Analytical Data...

From new instruments and software to the rise of the digital lab, the landscape of analytical chemistry data continues to evolve, writes Sanji Bhal, Director, Marketing & Communications

Credit: Gorodenkoff/Shutterstock

drug discovery

A Cautionary Tale for AI in Small Molecule Drug Discovery

Despite the buzz around artificial intelligence (AI), most industry insiders know that the use of machine learning (ML) in drug discovery is nothing new. For more than a decade, researchers have used computational techniques for many purposes, such as finding hits, modelling drug-protein interactions, and predicting reaction rates.