This paper addresses the challenges of efficiently fine-tuning large language models (LLMs) by exploring data efficiency and hyperparameter optimization. We investigate the minimum data required for effective fine-tuning and propose a novel hyperparameter optimization method that leverages early-stage model performance. Our experiments demonstrate that fine-tuning with as few as 200 samples can improve model accuracy from 70\% to 88\% in a product attribute extraction task. We identify a saturation point of approximately 6,500 samples, beyond which additional data yields diminishing returns. Our proposed bayesian hyperparameter optimization method, which evaluates models at 20\% of total training time, correlates strongly with final model performance, with 4 out of 5 top early-stage models remaining in the top 5 at completion. This approach led to a 2\% improvement in accuracy over baseline models when evaluated on an independent test set. These findings offer actionable insights for practitioners, potentially reducing computational load and dependency on extensive datasets while enhancing overall performance of fine-tuned LLMs.

Large-scale optimization problems are prevalent in several fields, including engineering, finance, and logistics. However, most optimization problems cannot be efficiently encoded onto a physical system because the existing quantum samplers have too few qubits. Another typical limiting factor is that the optimization constraints are not compatible with the native cost Hamiltonian. This work presents a new approach to address these challenges. We introduce the adversarial quantum autoencoder model (AQAM) that can be used to map large-scale optimization problems onto existing quantum samplers while simultaneously optimizing the problem through latent quantum-enhanced Boltzmann sampling. We demonstrate the AQAM on a neutral atom sampler, and showcase the model by optimizing 64px by 64px unit cells that represent a broad-angle filter metasurface applicable to improving the coherence of neutral atom devices. Using 12-atom simulations, we demonstrate that the AQAM achieves a lower Renyi divergence and a larger spectral gap when compared to classical Markov Chain Monte Carlo samplers. Our work paves the way to more efficient mapping of conventional optimization problems into existing quantum samplers.

Neural networks (NNs) hold great promise for advancing inverse design via topology optimization (TO), yet misconceptions about their application persist. This article focuses on neural topology optimization (neural TO), which leverages NNs to reparameterize the decision space and reshape the optimization landscape. While the method is still in its infancy, our analysis tools reveal critical insights into the NNs' impact on the optimization process. We demonstrate that the choice of NN architecture significantly influences the objective landscape and the optimizer's path to an optimum. Notably, NNs introduce non-convexities even in otherwise convex landscapes, potentially delaying convergence in convex problems but enhancing exploration for non-convex problems. This analysis lays the groundwork for future advancements by highlighting: 1) the potential of neural TO for non-convex problems and dedicated GPU hardware (the "good"), 2) the limitations in smooth landscapes (the "bad"), and 3) the complex challenge of selecting optimal NN architectures and hyperparameters for superior performance (the "ugly").

Diffusion models have achieved promising results for Structure-Based Drug Design (SBDD). Nevertheless, high-quality protein subpocket and ligand data are relatively scarce, which hinders the models' generation capabilities. Recently, Direct Preference Optimization (DPO) has emerged as a pivotal tool for the alignment of generative models such as large language models and diffusion models, providing greater flexibility and accuracy by directly aligning model outputs with human preferences. Building on this advancement, we introduce DPO to SBDD in this paper. We tailor diffusion models to pharmaceutical needs by aligning them with elaborately designed chemical score functions. We propose a new structure-based molecular optimization method called DecompDPO, which decomposes the molecule into arms and scaffolds and performs preference optimization at both local substructure and global molecule levels, allowing for more precise control with fine-grained preferences. Notably, DecompDPO can be effectively used for two main purposes: (1) fine-tuning pretrained diffusion models for molecule generation across various protein families, and (2) molecular optimization given a specific protein subpocket after generation. Extensive experiments on the CrossDocked2020 benchmark show that DecompDPO significantly improves model performance in both molecule generation and optimization, with up to 100% Median High Affinity and a 54.9% Success Rate.

Measurement and analysis of high energetic particles for scientific, medical or industrial applications is a complex procedure, requiring the design of sophisticated detector and data processing systems. The development of adaptive and differentiable software pipelines using a combination of conventional and machine learning algorithms is therefore getting ever more important to optimize and operate the system efficiently while maintaining end-to-end (E2E) differentiability. We propose for the application of charged particle tracking an E2E differentiable decision-focused learning scheme using graph neural networks with combinatorial components solving a linear assignment problem for each detector layer. We demonstrate empirically that including differentiable variations of discrete assignment operations allows for efficient network optimization, working better or on par with approaches that lack E2E differentiability. In additional studies, we dive deeper into the optimization process and provide further insights from a loss landscape perspective. We demonstrate that while both methods converge into similar performing, globally well-connected regions, they suffer under substantial predictive instability across initialization and optimization methods, which can have unpredictable consequences on the performance of downstream tasks such as image reconstruction. We also point out a dependency between the interpolation factor of the gradient estimator and the prediction stability of the model, suggesting the choice of sufficiently small values. Given the strong global connectivity of learned solutions and the excellent training performance, we argue that E2E differentiability provides, besides the general availability of gradient information, an important tool for robust particle tracking to mitigate prediction instabilities by favoring solutions that perform well on downstream tasks.

Marketing optimization plays an important role to enhance user engagement in online Internet platforms. Existing studies usually formulate this problem as a budget allocation problem and solve it by utilizing two fully decoupled stages, i.e., machine learning (ML) and operation research (OR). However, the learning objective in ML does not take account of the downstream optimization task in OR, which causes that the prediction accuracy in ML may be not positively related to the decision quality. Decision Focused Learning (DFL) integrates ML and OR into an end-to-end framework, which takes the objective of the downstream task as the decision loss function and guarantees the consistency of the optimization direction between ML and OR. However, deploying DFL in marketing is non-trivial due to multiple technological challenges. Firstly, the budget allocation problem in marketing is a 0-1 integer stochastic programming problem and the budget is uncertain and fluctuates a lot in real-world settings, which is beyond the general problem background in DFL. Secondly, the counterfactual in marketing causes that the decision loss cannot be directly computed and the optimal solution can never be obtained, both of which disable the common gradient-estimation approaches in DFL. Thirdly, the OR solver is called frequently to compute the decision loss during model training in DFL, which produces huge computational cost and cannot support large-scale training data. In this paper, we propose a decision focused causal learning framework (DFCL) for direct counterfactual marketing optimization, which overcomes the above technological challenges. Both offline experiments and online A/B testing demonstrate the effectiveness of DFCL over the state-of-the-art methods. Currently, DFCL has been deployed in several marketing scenarios in Meituan, one of the largest online food delivery platform in the world.

This article proposes two new algorithms tailored to discrete-time deterministic finite-horizon nonlinear optimal control problems or so-called trajectory optimization problems. Both algorithms are inspired by a novel theoretical paradigm known as probabilistic optimal control, that reformulates optimal control as an equivalent probabilistic inference problem. This perspective allows to address the problem using the Expectation-Maximization algorithm. We show that the application of this algorithm results in a fixed point iteration of probabilistic policies that converge to the deterministic optimal policy. Two strategies for policy evaluation are discussed, using state-of-the-art uncertainty quantification methods resulting into two distinct algorithms. The algorithms are structurally closest related to the differential dynamic programming algorithm and related methods that use sigma-point methods to avoid direct gradient evaluations. The main advantage of our work is an improved balance between exploration and exploitation over the iterations, leading to improved numerical stability and accelerated convergence. These properties are demonstrated on different nonlinear systems.

Distributed execution of deep learning training involves a dynamic interplay between hardware accelerator architecture and device placement strategy. This is the first work to explore the co-optimization of determining the optimal architecture and device placement strategy through novel algorithms, improving the balance of computational resources, memory usage, and data distribution. Our architecture search leverages tensor and vector units, determining their quantity and dimensionality, and on-chip and off-chip memory configurations. It also determines the microbatch size and decides whether to recompute or stash activations, balancing the memory footprint of training and storage size. For each explored architecture configuration, we use an Integer Linear Program (ILP) to find the optimal schedule for executing operators on the accelerator. The ILP results then integrate with a dynamic programming solution to identify the most effective device placement strategy, combining data, pipeline, and tensor model parallelism across multiple accelerators. Our approach achieves higher throughput on large language models compared to the state-of-the-art TPUv4 and the Spotlight accelerator search framework. The entire source code of PHAZE is available at https://github.com/msr-fiddle/phaze.

In the real world, as the complexity of optimization problems continues to increase, there is an urgent need to research more efficient optimization methods. Current optimization algorithms excel in solving problems with a fixed number of dimensions. However, their efficiency in searching dynamic multi-dimensional spaces is unsatisfactory. In response to the challenge of cross-dimensional search in multi-dimensional spaces with varying numbers of dimensions, this study proposes a new optimization algorithm-Dynamic Dimension Wrapping (DDW) algorithm. Firstly, by utilizing the Dynamic Time Warping (DTW) algorithm and Euclidean distance, a mapping relationship between different time series across dimensions is established, thus creating a fitness function suitable for dimensionally dynamic multi-dimensional space. Additionally, DDW introduces a novel, more efficient cross-dimensional search mechanism for dynamic multidimensional spaces. Finally, through comparative tests with 31 optimization algorithms in dynamic multidimensional space search, the results demonstrate that DDW exhibits outstanding search efficiency and provides search results closest to the actual optimal solution.

Trajectory Planning is a crucial word in Modern & Advanced Robotics. It's a way of generating a smooth and feasible path for the robot to follow over time. The process primarily takes several factors to generate the path, such as velocity, acceleration and jerk. The process deals with how the robot can follow a desired motion path in a suitable environment. This trajectory planning is extensively used in Automobile Industrial Robot, Manipulators, and Mobile Robots. Trajectory planning is a fundamental component of motion control systems. To perform tasks like pick and place operations, assembly, welding, painting, path following, and obstacle avoidance. This paper introduces a comparative analysis of trajectory planning algorithms and their key software elements working strategy in complex and dynamic environments. Adaptability and real-time analysis are the most common problems in trajectory planning. The paper primarily focuses on getting a better understanding of these unpredictable environments.