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How generative AI and physics can help design new antibiotics

AIHub

By 2050, scientists estimate that antibiotic-resistant infections will be associated with more than eight million deaths around the world every year. These are bacterial infections that resist traditional antibiotics like penicillin. They can develop when you eat contaminated food, have an open wound or undergo surgery. E. coli is a good example, as several strains have become highly resistant to conventional antibiotics . They can also arrive as secondary infections, like pneumonia after a virus .


Scaling Diffusion Transformers Efficiently via \mu P

Neural Information Processing Systems

Diffusion Transformers have emerged as the foundation for vision generative models, but their scalability is limited by the high cost of hyperparameter (HP) tuning at large scales. Recently, Maximal Update Parametrization ($\mu$P) was proposed for vanilla Transformers, which enables stable HP transfer from small to large language models, and dramatically reduces tuning costs. However, it remains unclear whether $\mu$P of vanilla Transformers extends to diffusion Transformers, which differ architecturally and objectively. In this work, we generalize $\mu$P to diffusion Transformers and validate its effectiveness through large-scale experiments. First, we rigorously prove that $\mu$P of mainstream diffusion Transformers, including DiT, U-ViT, PixArt-$\alpha$, and MMDiT, aligns with that of the vanilla Transformer, enabling the direct application of existing $\mu$P methodologies. Leveraging this result, we systematically demonstrate that DiT-$\mu$P enjoys robust HP transferability. Notably, DiT-XL-2-$\mu$P with transferred learning rate achieves 2.9$\times$ faster convergence than the original DiT-XL-2.


Rethinking the Backward Propagation for Adversarial Transferability

Neural Information Processing Systems

Transfer-based attacks generate adversarial examples on the surrogate model, which can mislead other black-box models without access, making it promising to attack real-world applications. Recently, several works have been proposed to boost adversarial transferability, in which the surrogate model is usually overlooked. In this work, we identify that non-linear layers (e.g.


Tight Sample Complexity Bounds for Best-Arm Identification Under Bounded Systematic Bias

arXiv.org Machine Learning

As search depth increases in autonomous reasoning and embodied planning, the candidate action space expands exponentially, heavily taxing computational budgets. While heuristic pruning is a common countermeasure, it operates without formal safety guarantees when surrogate models (like LLMs) exhibit systematic evaluation biases. This paper frames the node expansion process as a localized Best-Arm Identification (BAI) problem over dynamic frontiers, subject to a bounded systematic bias $L$. By inverting the Lambert W function, we establish an additive sample complexity of $\mathcal{O}((ฮ”-4L)^{-2})$, which indicates that safe node elimination is only feasible when the empirical reward gap exceeds $4L$. We complement this with an information-theoretic lower bound of $ฮฉ((ฮ”-2L)^{-2})$ to confirm the structural limits of biased search. Subsequent evaluations on both synthetic trees and complex reasoning tasks demonstrate that adhering to this local safety boundary successfully preserves optimal trajectories while maximizing sample allocation efficiency.


SelfCodeAlign: Self-Alignment for Code Generation

Neural Information Processing Systems

Instruction tuning is a supervised fine-tuning approach that significantly improves the ability of large language models (LLMs) to follow human instructions. For programming tasks, most models are finetuned with costly human-annotated instruction-response pairs or those generated by large, proprietary LLMs, which may not be permitted. We propose SelfCodeAlign, the first fully transparent and permissive pipeline for self-aligning code LLMs without extensive human annotations or distillation. SelfCodeAlign employs the same base model for inference throughout the data generation process. It first extracts diverse coding concepts from high-quality seed snippets to generate new tasks.