arXiv:2606. 23757v1 Announce Type: cross Abstract: Extracting interpretable governing equations from sparse, noisy chemical time-series data remains difficult because discrete reaction topology and continuous kinetic parameters are tightly coupled.
arXiv:2502. 18966v2 Announce Type: replace Abstract: General chemical reaction conditions that achieve consistently high performance across multiple substrates are important for practical applications such as library synthesis and high-throughput experimentation.
arXiv:2504. 01894v2 Announce Type: replace Abstract: We present a bifidelity method for uncertainty quantification of parameter estimates in complex systems, leveraging generative models trained to sample the target conditional distribution.
arXiv:2407. 20432v3 Announce Type: replace Abstract: Bayesian inference methods such as Markov Chain Monte Carlo (MCMC) typically require repeated computations of the likelihood function, but in some scenarios this is infeasible and alternative methods are needed.
arXiv:2604. 02121v2 Announce Type: replace-cross Abstract: Stochastic kinetic models are ubiquitous in physics, yet inferring their parameters from experimental data remains challenging.
arXiv:2607. 06252v1 Announce Type: cross Abstract: Many problems in science and engineering are difficult to model accurately, either due to unknown physical mechanisms, poorly quantified measurement uncertainty, or prohibitive computational costs of high-fidelity simulations.
arXiv:2606. 17413v1 Announce Type: new Abstract: Space-based monitoring of atmospheric carbon dioxide (CO2) is essential for constraining the global carbon budget.
arXiv:2608. 19377v1 Announce Type: cross Abstract: Bayesian inference via Markov Chain Monte Carlo (MCMC) provides effective parameter estimation, but its real-time application in complex physical systems is hindered by heavy computational bottlenecks and extreme sensitivity to statistical noise.
arXiv:2608.29349v1 Announce Type: new Abstract: Gaussian process (GP) regression with a single global GP (GP-glo) incurs cubic computational cost, limiting scalability to large datasets. Product-of-e...
arXiv:2608. 04113v1 Announce Type: cross Abstract: Black-box optimization is a ubiquitous problem in science and engineering, often dealing with expensive objective functions with cheaper lower-fidelity proxies available.
The paper introduces a method that learns dynamic reaction representations directly from textual descriptions using a fine‑tuned language model coupled with Gaussian process surrogates. This approach enables multi‑objective Bayesian optimisation for chemical reactions, achieving faster convergence than traditional descriptor libraries or one‑hot encodings across nickel‑, palladium‑, and iridium‑catalysed systems. Prospective experiments on a palladium‑catalysed cyanation and an asymmetric hydrogenation produced high‑yield, high‑enantiomeric‑excess conditions after only two rounds of high‑throughput testing, translating directly to gram‑scale synthesis.
arXiv:2606. 20417v1 Announce Type: new Abstract: Inverse problems for differential equations arise throughout science and engineering, where one seeks to infer unknown model parameters from noisy or incomplete observations.