Related papers: Quantifying Information Loss under Coarse-Grained …

In real-world classification tasks, each class often comprises multiple finer-grained "subclasses." As the subclass labels are frequently unavailable, models trained using only the coarser-grained class labels often exhibit highly variable…

Reliable predictions of critical phenomena, such as weather, wildfires and epidemics often rely on models described by Partial Differential Equations (PDEs). However, simulations that capture the full range of spatio-temporal scales…

Coarse-grained (CG) molecular dynamics (MD) simulations can simulate large molecular complexes over extended timescales by reducing degrees of freedom. A critical step in CG modeling is the selection of the CG mapping algorithm, which…

Lossy data transformations by definition lose information. Yet, in modern machine learning, methods like data pruning and lossy data augmentation can help improve generalization performance. We study this paradox using a solvable model of…

Molecular dynamics simulations are an integral tool for studying the atomistic behavior of materials under diverse conditions. However, they can be computationally demanding in wall-clock time, especially for large systems, which limits the…

The growing size of neural language models has led to increased attention in model compression. The two predominant approaches are pruning, which gradually removes weights from a pre-trained model, and distillation, which trains a smaller…

Attributed Graph Clustering (AGC) is a fundamental unsupervised task that partitions nodes into cohesive groups by jointly modeling structural topology and node attributes. While the advent of graph neural networks and self-supervised…

In a world increasingly dominated by AI applications, an understudied aspect is the carbon and social footprint of these power-hungry algorithms that require copious computation and a trove of data for training and prediction. While…

Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While…

Annotating text data for event information extraction systems is hard, expensive, and error-prone. We investigate the feasibility of integrating coarse-grained data (document or sentence labels), which is far more feasible to obtain,…

We introduce a straightforward numerical coarse-graining scheme to estimate quantum states for a set of noisy measurement outcomes, which are difficult to calibrate, that is based solely on the measurement data collected from these…

Diffusion models (DMs) have emerged as powerful tools for high-quality content generation, yet their intensive computational requirements for inference pose challenges for resource-constrained edge devices. Cloud-based solutions aid in…

Algorithmic decisions about individuals require predictions that are not only accurate but also fair with respect to sensitive attributes such as gender and race. Causal notions of fairness align with legal requirements, yet many methods…

As machine learning systems increasingly inform critical decisions, the need for human-understandable explanations grows. Current evaluations of Explainable AI (XAI) often prioritize technical fidelity over cognitive accessibility which…

In Autonomous Driving (AD) transparency and safety are paramount, as mistakes are costly. However, neural networks used in AD systems are generally considered black boxes. As a countermeasure, we have methods of explainable AI (XAI), such…

We propose a probabilistic model for refining coarse-grained spatial data by utilizing auxiliary spatial data sets. Existing methods require that the spatial granularities of the auxiliary data sets are the same as the desired granularity…

Explainable Artificial Intelligence (XAI) methods are increasingly used in safety-critical domains, yet there is no unified framework to jointly evaluate fidelity, interpretability, robustness, fairness, and completeness. We address this…

Complex spatiotemporal dynamics of physicochemical processes are often modeled at a microscopic level (through e.g. atomistic, agent-based or lattice models) based on first principles. Some of these processes can also be successfully…

Labeling a classification dataset implies to define classes and associated coarse labels, that may approximate a smoother and more complicated ground truth. For example, natural images may contain multiple objects, only one of which is…

Bottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model. Developments in CG theory have largely focused…