In the era of foundation models, fine-tuning pre-trained models for specific downstream tasks has become crucial. This drives the need for robust fine-tuning methods to address challenges such as model overfitting and sparse labeling. Moleculargraph foundation models (MGFMs) face unique difficulties that complicate fine-tuning. These models are limited by smaller pre-training datasets and more severedata scarcity for downstream tasks, both of which require enhanced model generalization. Moreover, MGFMs must accommodate diverse objectives, including bothregression and classification tasks. To better understand and improve fine-tuningtechniques under these conditions, we classify eight fine-tuning methods into threemechanisms: weight-based, representation-based, and partial fine-tuning. Webenchmark these methods on downstream regression and classification tasks acrosssupervised and self-supervised pre-trained models in diverse labeling settings. Thisextensive evaluation provides valuable insights and informs the design of a refinedrobust fine-tuning method, ROFT-MOL. This approach combines the strengths ofsimple post-hoc weight interpolation with more complex weight ensemble fine-tuning methods, delivering improved performance across both task types whilemaintaining the ease of use inherent in post-hoc weight interpolation.

Geometric deep learning (GDL) has gained significant attention in scientific fields, for its proficiency in modeling data with intricate geometric structures. Yet, very few works have delved into its capability of tackling the distribution shift problem, a prevalent challenge in many applications.To bridge this gap, we propose GeSS, a comprehensive benchmark designed for evaluating the performance of GDL models in scientific scenarios with distribution shifts.Our evaluation datasets cover diverse scientific domains from particle physics, materials science to biochemistry, and encapsulate a broad spectrum of distribution shifts including conditional, covariate, and concept shifts. Furthermore, we study three levels of information access from the out-of-distribution (OOD) test data, including no OOD information, only unlabeled OOD data, and OOD data with a few labels. Overall, our benchmark results in 30 different experiment settings, and evaluates 3 GDL backbones and 11 learning algorithms in each setting. A thorough analysis of the evaluation results is provided, poised to illuminate insights for GDL researchers and domain practitioners who are to use GDL in their applications.

Computational imaging plays a pivotal role in determining hidden information from sparse measurements. A robust inverse solver is crucial to fully characterize the uncertainty induced by these measurements, as it allows for the estimation of the complete posterior of unrecoverable targets. This, in turn, facilitates a probabilistic interpretation of observational data for decision-making. In this study, we propose a deep variational framework that leverages a deep generative model to learn an approximate posterior distribution to effectively quantify image reconstruction uncertainty without the need for training data. We parameterize the target posterior using a flow-based model and minimize their Kullback-Leibler (KL) divergence to achieve accurate uncertainty estimation. To bolster stability, we introduce a robust flow-based model with bi-directional regularization and enhance expressivity through gradient boosting. Additionally, we incorporate a space-filling design to achieve substantial variance reduction on both latent prior space and target posterior space. We validate our method on several benchmark tasks and two real-world applications, namely fastMRI and black hole image reconstruction. Our results indicate that our method provides reliable and high-quality image reconstruction with robust uncertainty estimation.

In the scope of "AI for Science", solving inverse problems is a longstanding challenge in materials and drug discovery, where the goal is to determine the hidden structures given a set of desirable properties. Deep generative models are recently proposed to solve inverse problems, but these are currently struggling in expensive forward operators, precisely localizing the exact solutions and fully exploring the parameter spaces without missing solutions. In this work, we propose a novel approach (called iPage) to accelerate the inverse learning process by leveraging probabilistic inference from deep invertible models and deterministic optimization via fast gradient descent. Given a target property, the learned invertible model provides a posterior over the parameter space; we identify these posterior samples as an intelligent prior initialization which enables us to narrow down the search space. We then perform gradient descent to calibrate the inverse solutions within a local region. Meanwhile, a space-filling sampling is imposed on the latent space to better explore and capture all possible solutions. We evaluate our approach on three benchmark tasks and create two datasets of real-world applications from quantum chemistry and additive manufacturing and find our method achieves superior performance compared to several state-of-the-art baseline methods. The iPage code is available at https://github.com/jxzhangjhu/MatDesINNe.

With the smaller physical scale of distributing the radio frequency signal in buildings, distributed antenna systems, which may be too expensive in outdoor systems, become affordable. This paper explores quantitatively and qualitatively the advantages of distributed antenna systems over single point source antenna systems, and develops theorems comparing the two systems based on a two slope path loss model.>

An accurate software/hardware bit-by-bit error simulator for mobile radio communications is described. Simulation results in indoor and outdoor channels are compared with theoretical results. Bit error rate (BER) results in simulated frequency-selective fading channels generated by several channel models such as two-ray, constant amplitude, and simulated indoor radio channel impulse models (SIRCIMs) are presented. It is shown that BER is not only dependent on the RMS delay spread, but also on the distribution of temporal and spatial multipath components in local areas. An important result is that a two-ray Rayleigh fading model is a poor fit for indoor wireless channels and, if used, can underestimate the BER by orders of magnitude. A real-time bit error simulation of video transmission using the bit-by-bit error simulator is described. The simulator, called BERSIM, is shown to be a useful tool for evaluating emerging data transmission products for digital mobile communications.>