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Augmenting large language models with chemistry tools
Related concepts (31)
Analytical chemistry
Analytical chemistry studies and uses instruments and methods to separate, identify, and quantify matter. In practice, separation, identification or quantification may constitute the entire analysis or be combined with another method. Separation isolates analytes. Qualitative analysis identifies analytes, while quantitative analysis determines the numerical amount or concentration. Analytical chemistry consists of classical, wet chemical methods and modern, instrumental methods.
Fine-tuning (deep learning)
In deep learning, fine-tuning is an approach to transfer learning in which the weights of a pre-trained model are trained on new data. Fine-tuning can be done on the entire neural network, or on only a subset of its layers, in which case the layers that are not being fine-tuned are "frozen" (not updated during the backpropagation step). A model may also be augmented with "adapters" that consist of far fewer parameters than the original model, and fine-tuned in a parameter-efficient way by tuning the weights of the adapters and leaving the rest of the model's weights frozen.
Scientific modelling
Scientific modelling is a scientific activity, the aim of which is to make a particular part or feature of the world easier to understand, define, quantify, visualize, or simulate by referencing it to existing and usually commonly accepted knowledge. It requires selecting and identifying relevant aspects of a situation in the real world and then developing a model to replicate a system with those features.
Automated planning and scheduling
Automated planning and scheduling, sometimes denoted as simply AI planning, is a branch of artificial intelligence that concerns the realization of strategies or action sequences, typically for execution by intelligent agents, autonomous robots and unmanned vehicles. Unlike classical control and classification problems, the solutions are complex and must be discovered and optimized in multidimensional space. Planning is also related to decision theory. In known environments with available models, planning can be done offline.
Chemical biology
Chemical biology is a scientific discipline between the fields of chemistry and biology. The discipline involves the application of chemical techniques, analysis, and often small molecules produced through synthetic chemistry, to the study and manipulation of biological systems. In contrast to biochemistry, which involves the study of the chemistry of biomolecules and regulation of biochemical pathways within and between cells, chemical biology deals with chemistry applied to biology (synthesis of biomolecules, the simulation of biological systems, etc.
Generative pre-trained transformer
Generative pre-trained transformers (GPT) are a type of large language model (LLM) and a prominent framework for generative artificial intelligence. The first GPT was introduced in 2018 by OpenAI. GPT models are artificial neural networks that are based on the transformer architecture, pre-trained on large data sets of unlabelled text, and able to generate novel human-like content. As of 2023, most LLMs have these characteristics and are sometimes referred to broadly as GPTs.
Knowledge
Knowledge is a form of awareness or familiarity. It is often understood as awareness of facts or as practical skills, and may also mean familiarity with objects or situations. Knowledge of facts, also called propositional knowledge, is often defined as true belief that is distinct from opinion or guesswork by virtue of justification. While there is wide agreement among philosophers that propositional knowledge is a form of true belief, many controversies in philosophy focus on justification.
Total synthesis
Total synthesis is the complete chemical synthesis of a complex molecule, often a natural product, from simple, commercially-available precursors. It usually refers to a process not involving the aid of biological processes, which distinguishes it from semisynthesis. Syntheses may sometimes conclude at a precursor with further known synthetic pathways to a target molecule, in which case it is known as a formal synthesis. Total synthesis target molecules can be natural products, medicinally-important active ingredients, known intermediates, or molecules of theoretical interest.
Knowledge economy
The knowledge economy, or knowledge-based economy, is an economic system in which the production of goods and services is based principally on knowledge-intensive activities that contribute to advancement in technical and scientific innovation. The key element of value is the greater dependence on human capital and intellectual property as the source of innovative ideas, information and practices. Organisations are required to capitalise on this "knowledge" in their production to stimulate and deepen the business development process.
Inorganic chemistry
Inorganic chemistry deals with synthesis and behavior of inorganic and organometallic compounds. This field covers chemical compounds that are not carbon-based, which are the subjects of organic chemistry. The distinction between the two disciplines is far from absolute, as there is much overlap in the subdiscipline of organometallic chemistry. It has applications in every aspect of the chemical industry, including catalysis, materials science, pigments, surfactants, coatings, medications, fuels, and agriculture.