You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: quarto_book/glossary.qmd
+6-6Lines changed: 6 additions & 6 deletions
Original file line number
Diff line number
Diff line change
@@ -49,7 +49,7 @@ breadth-first search (BFS)
49
49
bilingual evaluation understudy (BLEU)
50
50
: 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.
51
51
52
-
Bayesian optimization (BO)
52
+
bayesian optimization (BO)
53
53
: 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.
54
54
55
55
convolutional neural network (CNN)
@@ -135,7 +135,7 @@ graph neural network (GNN)
135
135
general-purpose model (GPM)
136
136
: 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.
137
137
138
-
Gaussian process (GP)
138
+
gaussian process (GP)
139
139
: 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.
140
140
141
141
hallucination
@@ -147,7 +147,7 @@ hierarchical navigable small world (HNSW)
147
147
in-context learning (ICL)
148
148
: 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.
149
149
150
-
InChI (International Chemical Identifier)
150
+
international chemical Identifier (InChI)
151
151
: 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`.
152
152
153
153
inductive bias
@@ -177,7 +177,7 @@ large language model (LLM)
177
177
language model (LM)
178
178
: 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.
179
179
180
-
Local-Env
180
+
local-env
181
181
: 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.
182
182
183
183
low-rank adaptation (LoRA)
@@ -189,7 +189,7 @@ loss function
189
189
long short-term memory (LSTM)
190
190
: 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.
191
191
192
-
Monte Carlo tree search (MCTS)
192
+
monte carlo tree search (MCTS)
193
193
: 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.
194
194
195
195
machine learning (ML)
@@ -273,7 +273,7 @@ simplified line-input crystal-encoding system (SLICES)
273
273
supervised fine-tuning (SFT)
274
274
: 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.
275
275
276
-
implified molecular input line entry system (SMILES)
276
+
simplified molecular input line entry system (SMILES)
277
277
: 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.
0 commit comments