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Related Articles from SNS
GLOF: A large-scale expert-curated benchmark dataset of gain-of-function and loss-of-function missense variants
Distinguishing loss-of-function (LOF) from gain-of-function (GOF) effects of missense variants is fundamental to understanding disease mechanisms and guiding therapeutic strategy, yet no large-scale, expert-curated benchmark has been publicly available for this task. Here we present GLOF (Gain and Loss Of Function), a dataset of 112,399 missense variants across 2,809 human genes, each classified as LOF, GOF, or neutral by board-certified clinical geneticists following ACMG guidelines....
COF26: A new on-top functional for multiconfiguration pair-density functional theory
arXiv:2605.06215v2 Announce Type: replace Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here, we introduce MMCDDB26, a rigorously curated benchmark database comprising 76 datasets and 1,495 reactions. We further propose a constrained,...
COF26: A new on-top functional for multiconfiguration pair-density functional theory
arXiv:2605.06215v2 Announce Type: replace-cross Abstract: Multiconfiguration pair-density functional theory (MC-PDFT) provides an efficient and accurate framework for computing electronic energies in strongly correlated molecular systems, with the quality of the on-top functional being a key determinant of its predictive accuracy. Here, we introduce MMCDDB26, a rigorously curated benchmark database comprising 76 datasets and 1,495 reactions.
Functional Attention: From Pairwise Affinities to Functional Correspondences
arXiv:2605.31559v1 Announce Type: new Abstract: Learning mappings between infinite-dimensional function spaces, or operator learning, is essential for many machine learning applications. Although transformer-based operators are popular, they often rely on token-wise attention. These methods treat continuous fields as discrete tokens and usually ignore the global functional structure.
Hierarchical RBF-KAN and RBF-SKAN Architectures for Multidimensional Function Approximation and Random Field Learning
arXiv:2606.02936v1 Announce Type: new Abstract: In this manuscript, we propose and analyze hierarchical Kolmogorov--Arnold neural network architectures employing radial basis functions as activation functions for approximating deterministic functions and random field models. Specifically, we develop a hierarchical radial-basis-function Kolmogorov--Arnold network (hierarchical RBF-KAN) for multidimensional deterministic function approximation and a hierarchical radial-basis-function...
Flow-Transformed Implicit Processes for Function-Space Variational Inference
Announce Type: new Abstract: Implicit-process priors define distributions over functions through flexible generative mechanisms, making them attractive for Bayesian function-space modelling. However, performing posterior inference with such priors is challenging because their induced function-space distributions are typically not available in closed form. One practical strategy is to approximate the prior using a finite collection of sampled functions, and then represent posterior functions...
SmartMixed: A Two-Phase Training Strategy for Adaptive Activation Function Learning in Neural Networks
Announce Type: replace Abstract: The choice of activation function plays a critical role in neural networks, yet most architectures still rely on fixed, uniform activation functions across all neurons. We introduce SmartMixed, a novel two-phase training strategy that allows networks to learn optimal per-neuron activation functions while preserving computational efficiency at inference. In the first phase, neurons adaptively select from a pool of candidate activation functions (ReLU, Sigmoid,...
Derivative Informed Learning of Exchange-Correlation Functionals
arXiv:2606.04279v1 Announce Type: new Abstract: Machine-learned (ML) exchange-correlation (XC) functionals aim to replace human-designed density functional approximations by learning directly from reference data, but they still do not consistently outperform traditional $\mathcal{O}(N^4)$-scaling hybrid functionals. We study a hybrid-distillation setting in which $\mathcal{O}(N^3)$-scaling ML-XC functionals are trained to reproduce B3LYP/def2-SVP targets. We introduce Derivative Informed...
RPA as a Hessian Closure: Effective Functionals and Source-Variable Duality Across DFT, LR-TDDFT, 1RDMFT, and MBPT
Announce Type: new Abstract: We present a variational formulation of the random phase approximation (RPA) that places density functional theory (DFT), linear-response time-dependent density functional theory (LR-TDDFT), one-body reduced density matrix functional theory (1RDMFT), and Green's function many-body perturbation theory (MBPT) into a common source-variable hierarchy. The central claim is that RPA is not best defined by any one problem-specific formula, diagrammatic resummation, or...
Understanding the Parameter Space Geometry of Transformers Encoding Boolean Functions
arXiv:2606.08768v1 Announce Type: new Abstract: Transformers consistently fail to learn certain simple functions that are provably expressible with specific parameter settings. This gap between learnability and expressivity is particularly prominent for sensitive functions -- functions whose output is likely to change if a single bit of the input is flipped -- for example, PARITY. While prior work has established that transformers exhibit a bias toward functions with low average sensitivity,...