However, these methods often suffer from a significant one-step bias, which may lead to convergence towards local optima and poor performance in complex or high-dimensional tasks. Recently, Black-Box Optimization (BBO) has achieved success across various scientific and engineering domains, particularly when function evaluations are costly and gradients are unavailable. Motivated by this, we propose the Reinforced EnergyBased Model for Bayesian Optimization (REBMBO), which integrates Gaussian Processes (GP) for local guidance with an Energy-Based Model (EBM) to capture global structural information. Notably, we define each Bayesian Optimization iteration as a Markov Decision Process (MDP) and use Proximal Policy Optimization (PPO) for adaptive multi-step lookahead, dynamically adjusting the depth and direction of exploration to effectively overcome the limitations of traditional BO methods. We conduct extensive experiments on synthetic and real-world benchmarks, confirming the superior performance of REBMBO.

However, these methods often suffer from a significant one-step bias, which may lead to convergence towards local optima and poor performance in complex or high-dimensional tasks. Recently, Black-Box Optimization (BBO) has achieved success across various scientific and engineering domains, particularly when function evaluations are costly and gradients are unavailable. Motivated by this, we propose the Reinforced Energy-Based Model for Bayesian Optimization (REBMBO), which integrates Gaussian Processes (GP) for local guidance with an Energy-Based Model (EBM) to capture global structural information. Notably, we define each Bayesian Optimization iteration as a Markov Decision Process (MDP) and use Proximal Policy Optimization (PPO) for adaptive multi-step lookahead, dynamically adjusting the depth and direction of exploration to effectively overcome the limitations of traditional BO methods. We conduct extensive experiments on synthetic and real-world benchmarks, confirming the superior performance of REBMBO.

While energy-based models have recently proven to be a powerful framework for learning to reason with neural networks, their practical application is still limited by computational cost. That is, existing methods for energy-based iterative reasoning suffer from computational bottlenecks by relying on expensive optimization routines during training and especially during inference.

Retrosynthesis is the process of identifying a set of reactants to synthesize a target molecule. It is critical to material design and drug discovery. Existing machine learning approaches based on language models and graph neural networks have achie rarely ved discussed, encouraging and rigorous results. Ho evaluations wever, the of inner these connections models are of lar these gely in models need.

In the last decades, energy-based models (EBMs) have become an important class of probabilistic models in which a component of the likelihood is intractable and therefore cannot be evaluated explicitly. Consequently, parameter estimation in EBMs is challenging for conventional inference methods. In this work, we provide a unified framework that connects noise contrastive estimation (NCE), reverse logistic regression (RLR), multiple importance sampling (MIS), and bridge sampling within the context of EBMs. We further show that these methods are equivalent under specific conditions. This unified perspective clarifies relationships among existing methods and enables the development of new estimators, with the potential to improve statistical and computational efficiency. Furthermore, this study helps elucidate the success of NCE in terms of its flexibility and robustness, while also identifying scenarios in which its performance can be further improved. Hence, rather than being a purely descriptive review, this work offers a unifying perspective and additional methodological contributions. The MATLAB code used in the numerical experiments is also made freely available to support the reproducibility of the results.

Their performance is well measured by the cross-entropy (CE) of the model distribution relative to the data distribution.