Machine learning (ML) models have achieved strikingly high accuracies in spectroscopic classification tasks, often without a clear proof that those models used chemically meaningful features. Existing studies have linked these results to data preprocessing choices, noise sensitivity, and model complexity, but no unifying explanation is available so far. In this work, we show that these phenomena arise naturally from the intrinsic high dimensionality of spectral data. Using a theoretical analysis grounded in the Feldman-Hajek theorem and the concentration of measure, we show that even infinitesimal distributional differences, caused by noise, normalisation, or instrumental artefacts, may become perfectly separable in high-dimensional spaces. Through a series of specific experiments on synthetic and real fluorescence spectra, we illustrate how models can achieve near-perfect accuracy even when chemical distinctions are absent, and why feature-importance maps may highlight spectrally irrelevant regions. We provide a rigorous theoretical framework, confirm the effect experimentally, and conclude with practical recommendations for building and interpreting ML models in spectroscopy.

Neural Information Processing Systems http://nips.cc/

We adjust this regularization term so that it concentrates on increasing the entropy of the particular pairs of binary vectors that are not correlated in high-dimensional space.

We propose a framework for comparing data manifolds, aimed, in particular, towards the evaluation of deep generative models. We describe a novel tool, Cross-Barcode(P,Q), that, given a pair of distributions in a high-dimensional space, tracks multiscale topology spacial discrepancies between manifolds on which the distributions are concentrated. Based on the Cross-Barcode, we introduce the Manifold Topology Divergence score (MTop-Divergence) and apply it to assess the performance of deep generative models in various domains: images, 3D-shapes, time-series, and on different datasets: MNIST, Fashion MNIST, SVHN, CIFAR10, FFHQ, market stock data, ShapeNet. We demonstrate that the MTop-Divergence accurately detects various degrees of mode-dropping, intra-mode collapse, mode invention, and image disturbance.

The paper introduces DelTriC (Delaunay Triangulation Clustering), a clustering algorithm which integrates PCA/UMAP-based projection, Delaunay triangulation, and a novel back-projection mechanism to form clusters in the original high-dimensional space. DelTriC decouples neighborhood construction from decision-making by first triangulating in a low-dimensional proxy to index local adjacency, and then back-projecting to the original space to perform robust edge pruning, merging, and anomaly detection. DelTriC can outperform traditional methods such as k-means, DBSCAN, and HDBSCAN in many scenarios; it is both scalable and accurate, and it also significantly improves outlier detection.

Neural Information Processing Systems http://nips.cc/

The Case That A.I. Is Thinking ChatGPT does not have an inner life. Yet it seems to know what it's talking about. How convincing does the illusion of understanding have to be before you stop calling it an illusion? Dario Amodei, the C.E.O. of the artificial-intelligence company Anthropic, has been predicting that an A.I. "smarter than a Nobel Prize winner" in such fields as biology, math, engineering, and writing might come online by 2027. He envisions millions of copies of a model whirring away, each conducting its own research: a "country of geniuses in a datacenter." In June, Sam Altman, of OpenAI, wrote that the industry was on the cusp of building "digital superintelligence." "The 2030s are likely going to be wildly different from any time that has come before," he asserted. Meanwhile, the A.I. tools that most people currently interact with on a day-to-day basis are reminiscent of Clippy, the onetime Microsoft Office "assistant" that was actually more of a gadfly. A Zoom A.I. tool suggests that you ask it "What are some meeting icebreakers?" or instruct it to "Write a short message to share gratitude." Siri is good at setting reminders but not much else. A friend of mine saw a button in Gmail that said "Thank and tell anecdote." When he clicked it, Google's A.I. invented a funny story about a trip to Turkey that he never took. The rushed and uneven rollout of A.I. has created a fog in which it is tempting to conclude that there is nothing to see here--that it's all hype. There is, to be sure, plenty of hype: Amodei's timeline is science-fictional.

Abstract--Neural ordinary differential equations (NODE) have garnered significant attention for their design of continuous-depth neural networks and the ability to learn data/feature dynamics. However, for high-dimensional systems, estimating dynamics requires extensive calculations and suffers from high truncation errors for the ODE solvers. T o address the issue, one intuitive approach is to consider the non-trivial topological space of the data distribution, i.e., a low-dimensional manifold. Existing methods often rely on knowledge of the manifold for projection or implicit transformation, restricting the ODE solutions on the manifold. Nevertheless, such knowledge is usually unknown in realistic scenarios. Therefore, we propose a novel approach to explore the underlying manifold to restrict the ODE process. Specifically, we employ a structure-preserved encoder to process data and find the underlying graph to approximate the manifold. Moreover, we propose novel methods to combine the NODE learning with the manifold, resulting in significant gains in computational speed and accuracy. Our experimental evaluations encompass multiple datasets, where we compare the accuracy, number of function evaluations (NFEs), and convergence speed of our model against existing baselines. Our results demonstrate superior performance, underscoring the effectiveness of our approach in addressing the challenges of high-dimensional datasets. Understanding and modeling the dynamics of complex systems is a fundamental challenge in various fields, including physics [1], [2], biology [3], engineering [4], natural language processing [5]-[7], and large language models [8].

Bayesian Optimization (BO) has been widely applied to optimize expensive black-box functions while retaining sample efficiency. However, scaling BO to high-dimensional spaces remains challenging. Existing literature proposes performing standard BO in multiple local trust regions (TuRBO) for heterogeneous modeling of the objective function and avoiding over-exploration. Despite its advantages, using local Gaussian Processes (GPs) reduces sampling efficiency compared to a global GP . To enhance sampling efficiency while preserving heterogeneous modeling, we propose to construct multiple local quadratic models using gradients and Hessians from a global GP, and select new sample points by solving the bound-constrained quadratic program. Additionally, we address the issue of vanishing gradients of GPs in high-dimensional spaces. We provide a convergence analysis and demonstrate through experimental results that our method enhances the efficacy of TuRBO and outperforms a wide range of high-dimensional BO techniques on synthetic functions and real-world applications.