相关论文: Information Routing in Atomistic Foundation Models…

While mutual information effectively quantifies dependence between two variables, it does not by itself reveal the complex, fine-grained interactions among variables, i.e., how multiple sources contribute redundantly, uniquely, or…

The expansion of the low-altitude economy has underscored the significance of Low-Altitude Network Coverage (LANC) prediction for designing aerial corridors. While accurate LANC forecasting hinges on the antenna beam patterns of Base…

It is well known that vision classification models suffer from poor calibration in the face of data distribution shifts. In this paper, we take a geometric approach to this problem. We propose Geometric Sensitivity Decomposition (GSD) which…

Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein interactions and GO term annotations). However, two key challenges…

Strategies to improve the predicting performance of Message-Passing Neural-Networks for molecular property predictions can be achieved by simplifying how the message is passed and by using descriptors that capture multiple aspects of…

Music is a structured and perceptually rich sequence of sounds in time, whose perception is shaped by the interplay of expectation and uncertainty about what comes next. Yet the uncertainty we infer from music depends on how the musical…

Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…

We investigate the task of retrieving information from compositional distributed representations formed by Hyperdimensional Computing/Vector Symbolic Architectures and present novel techniques which achieve new information rate bounds.…

Learning disentangled representations from unlabelled data is a fundamental challenge in machine learning. Solving it may unlock other problems, such as generalization, interpretability, or fairness. Although remarkably challenging to solve…

Harmonic retrieval techniques are the foundation of radio channel sounding, estimation, and modeling. This paper introduces a Deep Learning approach for joint delay- and Doppler estimation from frequency and time samples of a radio channel…

Graph learning on molecules makes use of information from both the molecular structure and the features attached to that structure. Much work has been conducted on biasing either towards structure or features, with the aim that bias…

Quantum Machine Learning (QML) models of molecular HOMO-LUMO-gaps often struggle to achieve satisfying data-efficiency as measured by decreasing prediction errors for increasing training set sizes. Partitioning training sets of organic…

Reliable evaluation of protein structure predictions remains challenging, as metrics like pLDDT capture energetic stability but often miss subtle errors such as atomic clashes or conformational traps reflecting topological frustration…

The computational prediction of a protein structure from its sequence generally relies on a method to assess the quality of protein models. Most assessment methods rank candidate models using heavily engineered structural features, defined…

In this work, we focus on an analogical reasoning task that contains rich compositional structures, Raven's Progressive Matrices (RPM). To discover compositional structures of the data, we propose the Scattering Compositional Learner (SCL),…

We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…

We present this as a negative result with an explanatory mechanism, not as a formal upper bound. Predictive coding networks (PCNs) admit a K-way energy probe in which each candidate class is fixed as a target, inference is run to settling,…

The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although atomistic simulations provide maximal detail, much of this information is…

Delay-coordinates dynamic mode decomposition (DC-DMD) is widely used to extract coherent spatiotemporal modes from high-dimensional time series. A central challenge is distinguishing dynamically meaningful modes from spurious modes induced…

Artificial intelligence for scientific discovery has recently generated significant interest within the machine learning and scientific communities, particularly in the domains of chemistry, biology, and material discovery. For these…