This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables.

Causal models are crucial for understanding complex systems and identifying causal relationships among variables. Even though causal models are extremely popular, conditional probability calculation of formulas involving interventions pose significant challenges. In case of Causal Bayesian Networks (CBNs), Pearl assumes autonomy of mechanisms that determine interventions to calculate a range of probabilities. We show that by making simple yet often realistic independence assumptions, it is possible to uniquely estimate the probability of an interventional formula (including the well-studied notions of probability of sufficiency and necessity). We discuss when these assumptions are appropriate. Importantly, in many cases of interest, when the assumptions are appropriate, these probability estimates can be evaluated using observational data, which carries immense significance in scenarios where conducting experiments is impractical or unfeasible.

Then, we intend to calculate the constraint part. The algorithm for Licence method for single-target interventiion scenario is shown in Algorithm 1. The details of experimental baselines are demonstrated as follows. AIT [11] is an active learning method that utilize f-score to select intervention queries. REAL fidelity means the model always choose the highest fidelity to conduct experiments.

For example, to study the causal relations between the drugs and diseases, one can conduct clinical tests via selectively administering the medicines to the patients.

Scientific modeling applications often require estimating a distribution of parameters consistent with a dataset of observations--an inference task also known as source distribution estimation. This problem can be ill-posed, however, since many different source distributions might produce the same distribution of data-consistent simulations. To make a principled choice among many equally valid sources, we propose an approach which targets the maximum entropy distribution, i.e., prioritizes retaining as much uncertainty as possible.

However, such a global learning rate schedule does not take into account the structural characteristics of neural networks (NNs).

Diffusion models recently proved to be remarkable priors for Bayesian inverse problems.

We study parametric change-point detection, where the goal is to identify distributional changes in time series, under local differential privacy. In the non-private setting, we derive improved finite-sample accuracy guarantees for a change-point detection algorithm based on the generalized log-likelihood ratio test, via martingale methods. In the private setting, we propose two locally differentially private algorithms based on randomized response and binary mechanisms, and analyze their theoretical performance. We derive bounds on detection accuracy and validate our results through empirical evaluation. Our results characterize the statistical cost of local differential privacy in change-point detection and show how privacy degrades performance relative to a non-private benchmark. As part of this analysis, we establish a structural result for strong data processing inequalities (SDPI), proving that SDPI coefficients for Rényi divergences and their symmetric variants (Jeffreys-Rényi divergences) are achieved by binary input distributions. These results on SDPI coefficients are also of independent interest, with applications to statistical estimation, data compression, and Markov chain mixing.