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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.
Simulation-based Bayesian inference for Chemical Reaction Networks (CRNs) must simultaneously solve two computationally demanding problems: discriminating between overlapping reaction pathways and est...
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.
PosteriorBench is a new benchmark that evaluates how well generative inverse solvers recover full posterior distributions rather than just a single reconstruction. It tests four physics-based inverse problems—Darcy flow inversion, Poisson source recovery, carbon capture and storage, and light transport material inference—using high-fidelity reference posteriors generated by rejection sampling and MCMC. The benchmark employs five metrics (posterior-mean error, posterior-standard-deviation error, maximum mean discrepancy, sliced Wasserstein distance, and radially averaged power-spectrum error) to assess pointwise accuracy, uncertainty, distributional alignment, and global frequency fidelity, revealing significant distribution-matching gaps in current solvers and highlighting the importance of neural operators, guidance weights, and generation noise for posterior-variance calibration.
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.