Recent hardware advancements in AI Accelerators and GPUs allow to efficiently compute sparse matrix multiplications, especially when 2 out of 4 consecutive weights are set to zero. However, this so-called 2:4 sparsity usually comes at a decreased accuracy of the model. We derive a regularizer that exploits the local correlation of features to find better sparsity masks in trained models. We minimize the regularizer jointly with a local squared loss by deriving the proximal operator for which we show that it has an efficient solution in the 2:4-sparse case. After optimizing the mask, we use maskedgradient updates to further minimize the local squared loss. We illustrate our method on toy problems and apply it to pruning entire large language models up to 70B parameters. On models up to 13B we improve over previous state of the art algorithms, whilst on 70B models we match their performance.

This paper introduces a novel and scalable framework for uncertainty estimation and separation with applications in data driven modeling in science and engineering tasks where reliable uncertainty quantification is critical. Leveraging an ensemble of quantile regression (E-QR) models, our approach enhances aleatoric uncertainty estimation while preserving the quality of epistemic uncertainty, surpassing competing methods, such as Deep Ensembles (DE) and Monte Carlo (MC) dropout. To address challenges in separating uncertainty types, we propose an algorithm that iteratively improves separation through progressive sampling in regions of high uncertainty. Our framework is scalable to large datasets and demonstrates superior performance on synthetic benchmarks, offering a robust tool for uncertainty quantification in data-driven applications.

Data-driven generation of molecules with desired properties, also known as inverse molecular design (IMD), has attracted significant attention in recent years. Despite the significant progress in the accuracy and diversity of solutions, existing IMD methods lag behind in terms of trustworthiness. The root issue is that the design process of these methods is increasingly more implicit and indirect, and this process is also isolated from the native forward process (NFP), the ground-truth function that models the molecular dynamics. Following this insight, we propose TrustMol, an IMD method built to be trustworthy. For this purpose, TrustMol relies on a set of technical novelties including a new variational autoencoder network. Moreover, we propose a latent-property pairs acquisition method to effectively navigate the complexities of molecular latent optimization, a process that seems intuitive yet challenging due to the high-frequency and discontinuous nature of molecule space. TrustMol also integrates uncertainty-awareness into molecular latent optimization. These lead to improvements in both explainability and reliability of the IMD process. We validate the trustworthiness of TrustMol through a wide range of experiments.

Bayesian optimization (BO) provides a powerful framework for optimizing black-box, expensive-to-evaluate functions. It is therefore an attractive tool for engineering design problems, typically involving multiple objectives. Thanks to the rapid advances in fabrication and measurement methods as well as parallel computing infrastructure, querying many design problems can be heavily parallelized. This class of problems challenges BO with an unprecedented setup where it has to deal with very large batches, shifting its focus from sample efficiency to iteration efficiency. We present a novel Bayesian optimization framework specifically tailored to address these limitations. Our key contribution is a highly scalable, sample-based acquisition function that performs a non-dominated sorting of not only the objectives but also their associated uncertainty. We show that our acquisition function in combination with different Bayesian neural network surrogates is effective in data-intensive environments with a minimal number of iterations. We demonstrate the superiority of our method by comparing it with state-of-the-art multi-objective optimizations. We perform our evaluation on two real-world problems -- airfoil design and 3D printing -- showcasing the applicability and efficiency of our approach. Our code is available at: https://github.com/an-on-ym-ous/lbn_mobo

In computational design and fabrication, neural networks are becoming important surrogates for bulky forward simulations. A long-standing, intertwined question is that of inverse design: how to compute a design that satisfies a desired target performance? Here, we show that the piecewise linear property, very common in everyday neural networks, allows for an inverse design formulation based on mixed-integer linear programming. Our mixed-integer inverse design uncovers globally optimal or near optimal solutions in a principled manner. Furthermore, our method significantly facilitates emerging, but challenging, combinatorial inverse design tasks, such as material selection. For problems where finding the optimal solution is not desirable or tractable, we develop an efficient yet near-optimal hybrid optimization. Eventually, our method is able to find solutions provably robust to possible fabrication perturbations among multiple designs with similar performances.