Yuxuan Song

Yiming Wang, Yuxuan Song, Yiqun Wang et al.

Retrosynthesis poses a key challenge in biopharmaceuticals, aiding chemists in finding appropriate reactant molecules for given product molecules. With reactants and products represented as 2D graphs, retrosynthesis constitutes a conditional graph-to-graph (G2G) generative task. Inspired by advancements in discrete diffusion models for graph generation, we aim to design a diffusion-based method to address this problem. However, integrating a diffusion-based G2G framework while retaining essential chemical reaction template information presents a notable challenge. Our key innovation involves a multi-stage diffusion process. We decompose the retrosynthesis procedure to first sample external groups from the dummy distribution given products, then generate external bonds to connect products and generated groups. Interestingly, this generation process mirrors the reverse of the widely adapted semi-template retrosynthesis workflow, \emph{i.e.} from reaction center identification to synthon completion. Based on these designs, we introduce Retrosynthesis Diffusion (RetroDiff), a novel diffusion-based method for the retrosynthesis task. Experimental results demonstrate that RetroDiff surpasses all semi-template methods in accuracy, and outperforms template-based and template-free methods in large-scale scenarios and molecular validity, respectively. Code: https://github.com/Alsace08/RetroDiff.

Jiaqi Han, Mingjian Jiang, Yuxuan Song et al.

Preference optimization has made significant progress recently, with numerous methods developed to align language models with human preferences. This paper introduces $f$-divergence Preference Optimization ($f$-PO), a novel framework that generalizes and extends existing approaches. $f$-PO minimizes $f$-divergences between the optimized policy and the optimal policy, encompassing a broad family of alignment methods using various divergences. Our approach unifies previous algorithms like DPO and EXO, while offering new variants through different choices of $f$-divergences. We provide theoretical analysis of $f$-PO's properties and conduct extensive experiments on state-of-the-art language models using benchmark datasets. Results demonstrate $f$-PO's effectiveness across various tasks, achieving superior performance compared to existing methods on popular benchmarks such as AlpacaEval 2, Arena-Hard, MT-Bench, and Open LLM Leaderboard v2. Additionally, we present ablation studies exploring the impact of different $f$-divergences, offering insights into the trade-offs between regularization and performance in offline preference optimization. Our work contributes both practical algorithms and theoretical understanding to the field of language model alignment. Code is available at https://github.com/MinkaiXu/fPO.

Zhiming Zhou, Jian Shen, Yuxuan Song et al.

Lipschitz continuity recently becomes popular in generative adversarial networks (GANs). It was observed that the Lipschitz regularized discriminator leads to improved training stability and sample quality. The mainstream implementations of Lipschitz continuity include gradient penalty and spectral normalization. In this paper, we demonstrate that gradient penalty introduces undesired bias, while spectral normalization might be over restrictive. We accordingly propose a new method which is efficient and unbiased. Our experiments verify our analysis and show that the proposed method is able to achieve successful training in various situations where gradient penalty and spectral normalization fail.

Zhiming Zhou, Jiadong Liang, Yuxuan Song et al.

In this paper, we study the convergence of generative adversarial networks (GANs) from the perspective of the informativeness of the gradient of the optimal discriminative function. We show that GANs without restriction on the discriminative function space commonly suffer from the problem that the gradient produced by the discriminator is uninformative to guide the generator. By contrast, Wasserstein GAN (WGAN), where the discriminative function is restricted to 1-Lipschitz, does not suffer from such a gradient uninformativeness problem. We further show in the paper that the model with a compact dual form of Wasserstein distance, where the Lipschitz condition is relaxed, may also theoretically suffer from this issue. This implies the importance of Lipschitz condition and motivates us to study the general formulation of GANs with Lipschitz constraint, which leads to a new family of GANs that we call Lipschitz GANs (LGANs). We show that LGANs guarantee the existence and uniqueness of the optimal discriminative function as well as the existence of a unique Nash equilibrium. We prove that LGANs are generally capable of eliminating the gradient uninformativeness problem. According to our empirical analysis, LGANs are more stable and generate consistently higher quality samples compared with WGAN.

Zhiming Zhou, Yuxuan Song, Lantao Yu et al.

In this paper, we investigate the underlying factor that leads to failure and success in the training of GANs. We study the property of the optimal discriminative function and show that in many GANs, the gradient from the optimal discriminative function is not reliable, which turns out to be the fundamental cause of failure in training of GANs. We further demonstrate that a well-defined distance metric does not necessarily guarantee the convergence of GANs. Finally, we prove in this paper that Lipschitz-continuity condition is a general solution to make the gradient of the optimal discriminative function reliable, and characterized the necessary condition where Lipschitz-continuity ensures the convergence, which leads to a broad family of valid GAN objectives under Lipschitz-continuity condition, where Wasserstein distance is one special case. We experiment with several new objectives, which are sound according to our theorems, and we found that, compared with Wasserstein distance, the outputs of the discriminator with new objectives are more stable and the final qualities of generated samples are also consistently higher than those produced by Wasserstein distance.