arXiv:2607. 02915v1 Announce Type: cross Abstract: In many scientific and engineering domains, maximizing discovery within a limited sampling budget demands strategic, observation-guided exploration.
The paper introduces "draft trees" to accelerate diffusion model sampling by allowing non‑linear lookahead drafts, thereby increasing acceptance rates per expensive target evaluation. It connects speculative sampling to relative entropy coding, adopts greedy rejection sampling as the draft‑target coupling, and demonstrates up to 8.3% speed‑up over reflection coupling baselines in experiments.
arXiv:2606. 26657v1 Announce Type: new Abstract: Identifying high-utility candidates from massive discrete spaces under expensive evaluations is a recurring challenge across the sciences, with structure-based drug discovery as a prominent example.
The paper investigates training diffusion models to sample from distributions defined by unnormalized densities or energy functions. It benchmarks various diffusion-structured inference techniques, including simulation-based variational methods and off-policy approaches such as continuous generative flow networks, highlighting their relative strengths and challenging some prior claims. Additionally, the authors introduce a new exploration strategy for off-policy methods that employs local search in the target space with a replay buffer, demonstrating improved sample quality across multiple target distributions.
arXiv:2606. 10587v1 Announce Type: cross Abstract: Large language models (LLMs) are on the rise for accelerating scientific discovery, most recently in advanced tasks such as generating valid scientific hypotheses.
arXiv:2605. 13175v2 Announce Type: replace Abstract: Recent works have proposed incorporating heavy-tailed (HT) noise into diffusion- and flow-based generative models, with the goals of better recovering the tails of target distributions and improving generative diversity.
arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).
arXiv:2606. 14386v1 Announce Type: cross Abstract: Scientific discovery saturates when new hypotheses cease to provide independent information, even if the nominal hypothesis space remains large.
arXiv:2603. 14504v2 Announce Type: replace-cross Abstract: Optimizing the noise samples of diffusion and flow models is an increasingly popular approach to align these models to target rewards at inference time.
arXiv:2502. 04646v2 Announce Type: replace-cross Abstract: Weighted sampling -- sampling from a probability density function (PDF) proportional to the product of a base PDF and a weight function -- is a fundamental technique with wide-ranging applications in variance reduction, biased sampling, data augmentation, and more.
arXiv:2608.30395v1 Announce Type: new Abstract: As pretraining scaling laws approach saturation, Test-Time Scaling (TTS) has emerged as an important direction for improving reasoning by allocating in...
arXiv:2607. 20913v1 Announce Type: new Abstract: Fine-tuning large diffusion models for new domains or styles involves a trade-off: improving target-specific generation often degrades the pretrained model's broad generative capability.