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fix: make capitalization homogeneous in the glossary
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quarto_book/glossary.qmd

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bilingual evaluation understudy (BLEU)
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: A metric for evaluating the quality of text generated by a model by comparing it to one or more reference texts. BLEU measures n-gram overlap between the generated output and the reference. Higher BLEU scores indicate closer matches.
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Bayesian optimization (BO)
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bayesian optimization (BO)
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: A global optimization strategy for expensive black-box functions. It does not require access to derivatives of the objective function. BO builds a probabilistic surrogate model, typically a Gaussian process (GP), to guide the selection of query points by balancing exploration and exploitation.
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convolutional neural network (CNN)
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general-purpose model (GPM)
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: A model that is designed to generalize across a wide range of tasks and domains with minimal task-specific modifications. General-purpose models are typically pre-trained on vast, diverse datasets using self-supervised objectives. They can be efficiently adapted to new tasks via prompting or finetuning. Examples include architectures such as large language models and vision-language models.
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Gaussian process (GP)
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gaussian process (GP)
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: A non-parametric probabilistic model used to define a distribution over functions. It is commonly used in Bayesian optimization and regression to make predictions with uncertainty estimates.
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hallucination
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in-context learning (ICL)
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: In this method, large language models are adapted to perform new tasks at inference time by conditioning them on examples provided directly in the input prompt, without updating their parameters. The model uses patterns inferred from these examples to predict or generate appropriate outputs for new inputs.
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InChI (International Chemical Identifier)
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international chemical Identifier (InChI)
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: A textual representation for chemical substances developed by IUPAC, designed to provide a standard and machine-readable representation of molecular structures. InChI encodes information such as connectivity, hydrogen atoms, stereochemistry, and isotopes in a structured sequence of layers. The general format is `InChI=version/layers`.
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inductive bias
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language model (LM)
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: A model that estimates the probability of a token or sequence of tokens occurring in a longer sequence of tokens. This probability is used to predict the most likely next token based on the previous sequence. Language models are trained on large datasets of text, learning the patterns and structures of language to understand, interpret, and generate natural language.
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Local-Env
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local-env
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: A textual representation of crystal structures, inspired by Pauling’s rule of parsimony and designed to leverage the structural redundancy often found in the local atomic arrangement of crystals. It begins with the crystal’s space group, followed by a list of distinct coordination environments, each specified by its Wyckoff label and a corresponding SMILES string.
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low-rank adaptation (LoRA)
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long short-term memory (LSTM)
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: A type of recurrent neural network architecture designed to capture long-range dependencies in sequential data. LSTMs use gating mechanisms to control the flow of information, making them effective for tasks like language modeling, time-series prediction, and speech recognition.
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Monte Carlo tree search (MCTS)
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monte carlo tree search (MCTS)
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: A heuristic search algorithm used for decision-making in sequential environments, particularly in games and planning problems. MCTS incrementally builds a search tree by simulating many random playouts from different states to estimate action values. It typically proceeds through four phases: selection, expansion, simulation, and backpropagation. MCTS has been notably used in systems like AlphaGo for planning in high-dimensional, sparse-reward environments.
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machine learning (ML)
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supervised fine-tuning (SFT)
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: One of the simplest forms of the fine-tuning process, in which a pre-trained LLM is fine-tuned on a smaller, labeled dataset for a specific task.
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implified molecular input line entry system (SMILES)
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simplified molecular input line entry system (SMILES)
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: A non-unique textual representation of molecular structures, often small organic molecules, using a sequence of ASCII characters. SMILES encodes atoms and bonds in a linear form suitable for storage, search, and ML applications. The term *canonical* SMILES refers to a SMILES string that is generated using a deterministic algorithm (e.g., by RDKit) to ensure consistency.
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state-of-the-art (SOTA)

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