Tag Archives: transformational machine learning (TML)

Chatbot with expertise in nanomaterials

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This December 1, 2023 news item on phys.org starts with a story,

A researcher has just finished writing a scientific paper. She knows her work could benefit from another perspective. Did she overlook something? Or perhaps there’s an application of her research she hadn’t thought of. A second set of eyes would be great, but even the friendliest of collaborators might not be able to spare the time to read all the required background publications to catch up.

Kevin Yager—leader of the electronic nanomaterials group at the Center for Functional Nanomaterials (CFN), a U.S. Department of Energy (DOE) Office of Science User Facility at DOE’s Brookhaven National Laboratory—has imagined how recent advances in artificial intelligence (AI) and machine learning (ML) could aid scientific brainstorming and ideation. To accomplish this, he has developed a chatbot with knowledge in the kinds of science he’s been engaged in.

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A December 1, 2023 DOE/Brookhaven National Laboratory news release by Denise Yazak (also on EurekAlert), which originated the news item, describes a research project with a chatbot that has nanomaterial-specific knowledge, Note: Links have been removed,

Rapid advances in AI and ML have given way to programs that can generate creative text and useful software code. These general-purpose chatbots have recently captured the public imagination. Existing chatbots—based on large, diverse language models—lack detailed knowledge of scientific sub-domains. By leveraging a document-retrieval method, Yager’s bot is knowledgeable in areas of nanomaterial science that other bots are not. The details of this project and how other scientists can leverage this AI colleague for their own work have recently been published in Digital Discovery.

Rise of the Robots

“CFN has been looking into new ways to leverage AI/ML to accelerate nanomaterial discovery for a long time. Currently, it’s helping us quickly identify, catalog, and choose samples, automate experiments, control equipment, and discover new materials. Esther Tsai, a scientist in the electronic nanomaterials group at CFN, is developing an AI companion to help speed up materials research experiments at the National Synchrotron Light Source II (NSLS-II).” NSLS-II is another DOE Office of Science User Facility at Brookhaven Lab.

At CFN, there has been a lot of work on AI/ML that can help drive experiments through the use of automation, controls, robotics, and analysis, but having a program that was adept with scientific text was something that researchers hadn’t explored as deeply. Being able to quickly document, understand, and convey information about an experiment can help in a number of ways—from breaking down language barriers to saving time by summarizing larger pieces of work.

Watching Your Language

To build a specialized chatbot, the program required domain-specific text—language taken from areas the bot is intended to focus on. In this case, the text is scientific publications. Domain-specific text helps the AI model understand new terminology and definitions and introduces it to frontier scientific concepts. Most importantly, this curated set of documents enables the AI model to ground its reasoning using trusted facts.

To emulate natural human language, AI models are trained on existing text, enabling them to learn the structure of language, memorize various facts, and develop a primitive sort of reasoning. Rather than laboriously retrain the AI model on nanoscience text, Yager gave it the ability to look up relevant information in a curated set of publications. Providing it with a library of relevant data was only half of the battle. To use this text accurately and effectively, the bot would need a way to decipher the correct context.

“A challenge that’s common with language models is that sometimes they ‘hallucinate’ plausible sounding but untrue things,” explained Yager. “This has been a core issue to resolve for a chatbot used in research as opposed to one doing something like writing poetry. We don’t want it to fabricate facts or citations. This needed to be addressed. The solution for this was something we call ‘embedding,’ a way of categorizing and linking information quickly behind the scenes.”

Embedding is a process that transforms words and phrases into numerical values. The resulting “embedding vector” quantifies the meaning of the text. When a user asks the chatbot a question, it’s also sent to the ML embedding model to calculate its vector value. This vector is used to search through a pre-computed database of text chunks from scientific papers that were similarly embedded. The bot then uses text snippets it finds that are semantically related to the question to get a more complete understanding of the context.

The user’s query and the text snippets are combined into a “prompt” that is sent to a large language model, an expansive program that creates text modeled on natural human language, that generates the final response. The embedding ensures that the text being pulled is relevant in the context of the user’s question. By providing text chunks from the body of trusted documents, the chatbot generates answers that are factual and sourced.

“The program needs to be like a reference librarian,” said Yager. “It needs to heavily rely on the documents to provide sourced answers. It needs to be able to accurately interpret what people are asking and be able to effectively piece together the context of those questions to retrieve the most relevant information. While the responses may not be perfect yet, it’s already able to answer challenging questions and trigger some interesting thoughts while planning new projects and research.”

Bots Empowering Humans

CFN is developing AI/ML systems as tools that can liberate human researchers to work on more challenging and interesting problems and to get more out of their limited time while computers automate repetitive tasks in the background. There are still many unknowns about this new way of working, but these questions are the start of important discussions scientists are having right now to ensure AI/ML use is safe and ethical.

“There are a number of tasks that a domain-specific chatbot like this could clear from a scientist’s workload. Classifying and organizing documents, summarizing publications, pointing out relevant info, and getting up to speed in a new topical area are just a few potential applications,” remarked Yager. “I’m excited to see where all of this will go, though. We never could have imagined where we are now three years ago, and I’m looking forward to where we’ll be three years from now.”

For researchers interested in trying this software out for themselves, the source code for CFN’s chatbot and associated tools can be found in this github repository.

Brookhaven National Laboratory is supported by the Office of Science of the U.S. Department of Energy. The Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit science.energy.gov.

Here’s a link to and a citation for the paper,

Domain-specific chatbots for science using embeddings by Kevin G. Yager.
Digital Discovery, 2023,2, 1850-1861 DOI: https://doi.org/10.1039/D3DD00112A
First published 10 Oct 2023

This paper appears to be open access.

Transformational machine learning (TML)

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It seems machine learning is getting a tune-up. A November 29, 2021 news item on ScienceDaily describes research into improving machine learning from an international team of researchers,

Researchers have developed a new approach to machine learning that ‘learns how to learn’ and out-performs current machine learning methods for drug design, which in turn could accelerate the search for new disease treatments.

The method, called transformational machine learning (TML), was developed by a team from the UK, Sweden, India and Netherlands. It learns from multiple problems and improves performance while it learns.

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A November 29, 2021 University of Cambridge press release (also on EurekAlert), which originated the news item, describes the potential this new technique may have on drug discovery and more,

TML could accelerate the identification and production of new drugs by improving the machine learning systems which are used to identify them. The results are reported in the Proceedings of the National Academy of Sciences.

Most types of machine learning (ML) use labelled examples, and these examples are almost always represented in the computer using intrinsic features, such as the colour or shape of an object. The computer then forms general rules that relate the features to the labels.

“It’s sort of like teaching a child to identify different animals: this is a rabbit, this is a donkey and so on,” said Professor Ross King from Cambridge’s Department of Chemical Engineering and Biotechnology, who led the research. “If you teach a machine learning algorithm what a rabbit looks like, it will be able to tell whether an animal is or isn’t a rabbit. This is the way that most machine learning works – it deals with problems one at a time.”

However, this is not the way that human learning works: instead of dealing with a single issue at a time, we get better at learning because we have learned things in the past.

“To develop TML, we applied this approach to machine learning, and developed a system that learns information from previous problems it has encountered in order to better learn new problems,” said King, who is also a Fellow at The Alan Turing Institute. “Where a typical ML system has to start from scratch when learning to identify a new type of animal – say a kitten – TML can use the similarity to existing animals: kittens are cute like rabbits, but don’t have long ears like rabbits and donkeys. This makes TML a much more powerful approach to machine learning.”

The researchers demonstrated the effectiveness of their idea on thousands of problems from across science and engineering. They say it shows particular promise in the area of drug discovery, where this approach speeds up the process by checking what other ML models say about a particular molecule. A typical ML approach will search for drug molecules of a particular shape, for example. TML instead uses the connection of the drugs to other drug discovery problems.

“I was surprised how well it works – better than anything else we know for drug design,” said King. “It’s better at choosing drugs than humans are – and without the best science, we won’t get the best results.”

Here’s a link to and a citation for the paper,

Transformational machine learning: Learning how to learn from many related scientific problems by Ivan Olier, Oghenejokpeme I. Orhobor, Tirtharaj Dash, Andy M. Davis, Larisa N. Soldatova, Joaquin Vanschoren, and Ross D. King. PNAS December 7, 2021 118 (49) e2108013118; DOI: https://doi.org/10.1073/pnas.2108013118

This paper appears to be open access.