Many of the recent triumphs in machine learning are dependent on well-tuned hyperparameters. This is particularly prominent in reinforcement learning (RL) where a small change in the configuration can lead to failure. Despite the importance of tuning hyperparameters, it remains expensive and is often done in a naive and laborious way. A recent solution to this problem is Population Based Training (PBT) which updates both weights and hyperparameters in a single training run of a population of agents. PBT has been shown to be particularly effective in RL, leading to widespread use in the field. However, PBT lacks theoretical guarantees since it relies on random heuristics to explore the hyperparameter space.

A recursive strategy is able to efficiently calculate the contributions of particular substring, pre-calculating contributions of the smaller sub-strings contained within the target string. Context-free grammars (CFG) are 4-tuples G = ( V, Σ,R,S), consisting of: a set of non-terminal symbols V, a set of terminal symbols Σ (also known as an alphabet), a set of production rules R, a non-terminal starting symbol S from which all strings are generated. The CFG for the symbolic regression task of Section 5.3 is given by the following rules: S S '+' T S S ' ' T S S '/' T S T T '(' S ')' T ' sin (' S ')' T'exp (' S ')' T'x' T '1' T '2' T '3', We now provide implementation details for our GA acquisition function optimizers. The GA begins with a randomly sampled population and ends once the best string in the population stops improving between iterations (Algorithm 1). Although seemingly simple tasks, our synthetic string optimization tasks of Section 5.1 are deceptively We now provide comprehensive experimental results across the synthetic string optimization tasks.

Our approach instead builds a powerful Gaussian process surrogate model based on string kernels, naturally supporting variable length inputs, and performs efficient acquisition function maximization for spaces with syntactical constraints.

However, existing graph neural networks (GNNs) fail to capture such an important property. To make GNN aware of automorphic equivalence, we first introduce a localized variant of this concept -- ego-centered automorphic equivalence (Ego-AE). Then, we design a novel variant of GNN, i.e., GRAPE, that uses learnable AE-aware aggregators to explicitly differentiate the Ego-AE

This generates two (possibly invalid) child molecules. If valid molecules exist, the we choose one of them randomly. Details of seven different ways of modifying a molecule are as follows. The atom_addition connects a new atom to a single atom. The atom_insertion puts an atom between two atoms.

We sincerely thank all reviewers for their valuable efforts and insightful comments. We thank R1 for the helpful comment. Following R1's insightful suggestion, we compared GEGL with an additional "ablation" We thank R1 for the opportunity to make the following clarifications. We thank R2 and R3 for mentioning an important point. R2's comment: the current literature fails to search for a molecule that is high-scoring and realistic simultaneously.

Scientific progress is tightly coupled to the emergence of new research tools. Today, machine learning (ML)-especially deep learning (DL)-has become a transformative instrument for quantum science and technology. Owing to the intrinsic complexity of quantum systems, DL enables efficient exploration of large parameter spaces, extraction of patterns from experimental data, and data-driven guidance for research directions. These capabilities already support tasks such as refining quantum control protocols and accelerating the discovery of materials with targeted quantum properties, making ML/DL literacy an essential skill for the next generation of quantum scientists. At the same time, DL's power brings risks: models can overfit noisy data, obscure causal structure, and yield results with limited physical interpretability. Recognizing these limitations and deploying mitigation strategies is crucial for scientific rigor. These lecture notes provide a comprehensive, graduate-level introduction to DL for quantum applications, combining conceptual exposition with hands-on examples. Organized as a progressive sequence, they aim to equip readers to decide when and how to apply DL effectively, to understand its practical constraints, and to adapt AI methods responsibly to problems across quantum physics, chemistry, and engineering.

The neural models take the 3D structure of the targets and ligands as inputs and are pre-trained using native complex structures to utilize the knowledge of the shared binding physics from different targets and then fine-tuned during optimization.