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.

Many practical settings call for the reconstruction of temporal signals from corrupted or missing data. Classic examples include decoding, tracking, signal enhancement and denoising.

Algorithmic \emph{replicability} has recently been introduced to address the need for reproducible experiments in machine learning. A \emph{replicable online learning} algorithm is one that takes the same sequence of decisions across different executions in the same environment, with high probability. We initiate the study of algorithmic replicability in \emph{constrained} MAB problems, where a learner interacts with an unknown stochastic environment for $T$ rounds, seeking not only to maximize reward but also to satisfy multiple constraints. Our main result is that replicability can be achieved in constrained MABs. Specifically, we design replicable algorithms whose regret and constraint violation match those of non-replicable ones in terms of $T$. As a key step toward these guarantees, we develop the first replicable UCB-like algorithm for \emph{unconstrained} MABs, showing that algorithms that employ the optimism in-the-face-of-uncertainty principle can be replicable, a result that we believe is of independent interest.

We consider the reinforcement learning problem for the constrained Markov decision process (CMDP), which plays a central role in satisfying safety or resource constraints in sequential learning and decision-making.

However, constrained by the inherent geometric constraints of sequences, it still falls short in modeling long-range dependencies.

We name this problem Safe-RL-SW . Our step-wise violation constraint differs from prior expected violation constraint (Wachi & Sui, 2020; Efroni et al., 2020b; Kalagarla et al., 2021) in two aspects: (i) Minimizing the step-wise violation enables the agent to learn an optimal policy that avoids unsafe regions deterministically,

We name this problem Safe-RL-SW . Our step-wise violation constraint differs from prior expected violation constraint (Wachi & Sui, 2020; Efroni et al., 2020b; Kalagarla et al., 2021) in two aspects: (i) Minimizing the step-wise violation enables the agent to learn an optimal policy that avoids unsafe regions deterministically,

In many applications, learning systems are required to process continuous non-stationary data streams.

Concretely, we prove that polynomial-sized message-passing GNN's can learn the