Yang Yu

Jiahan Liu, Chaochao Yan, Yang Yu et al.

Retrosynthesis is a major task for drug discovery. It is formulated as a graph-generating problem by many existing approaches. Specifically, these methods firstly identify the reaction center, and break target molecule accordingly to generate synthons. Reactants are generated by either adding atoms sequentially to synthon graphs or directly adding proper leaving groups. However, both two strategies suffer since adding atoms results in a long prediction sequence which increases generation difficulty, while adding leaving groups can only consider the ones in the training set which results in poor generalization. In this paper, we propose a novel end-to-end graph generation model for retrosynthesis prediction, which sequentially identifies the reaction center, generates the synthons, and adds motifs to the synthons to generate reactants. Since chemically meaningful motifs are bigger than atoms and smaller than leaving groups, our method enjoys lower prediction complexity than adding atoms and better generalization than adding leaving groups. Experiments on a benchmark dataset show that the proposed model significantly outperforms previous state-of-the-art algorithms.

Ke Xue, Jiacheng Xu, Lei Yuan et al.

Automated algorithm configuration relieves users from tedious, trial-and-error tuning tasks. A popular algorithm configuration tuning paradigm is dynamic algorithm configuration (DAC), in which an agent learns dynamic configuration policies across instances by reinforcement learning (RL). However, in many complex algorithms, there may exist different types of configuration hyperparameters, and such heterogeneity may bring difficulties for classic DAC which uses a single-agent RL policy. In this paper, we aim to address this issue and propose multi-agent DAC (MA-DAC), with one agent working for one type of configuration hyperparameter. MA-DAC formulates the dynamic configuration of a complex algorithm with multiple types of hyperparameters as a contextual multi-agent Markov decision process and solves it by a cooperative multi-agent RL (MARL) algorithm. To instantiate, we apply MA-DAC to a well-known optimization algorithm for multi-objective optimization problems. Experimental results show the effectiveness of MA-DAC in not only achieving superior performance compared with other configuration tuning approaches based on heuristic rules, multi-armed bandits, and single-agent RL, but also being capable of generalizing to different problem classes. Furthermore, we release the environments in this paper as a benchmark for testing MARL algorithms, with the hope of facilitating the application of MARL.

Yu Chen, Yang Yu, Rongrong Ni et al.

Deepfake technologies empowered by deep learning are rapidly evolving, creating new security concerns for society. Existing multimodal detection methods usually capture audio-visual inconsistencies to expose Deepfake videos. More seriously, the advanced Deepfake technology realizes the audio-visual calibration of the critical phoneme-viseme regions, achieving a more realistic tampering effect, which brings new challenges. To address this problem, we propose a novel Deepfake detection method to mine the correlation between Non-critical Phonemes and Visemes, termed NPVForensics. Firstly, we propose the Local Feature Aggregation block with Swin Transformer (LFA-ST) to construct non-critical phoneme-viseme and corresponding facial feature streams effectively. Secondly, we design a loss function for the fine-grained motion of the talking face to measure the evolutionary consistency of non-critical phoneme-viseme. Next, we design a phoneme-viseme awareness module for cross-modal feature fusion and representation alignment, so that the modality gap can be reduced and the intrinsic complementarity of the two modalities can be better explored. Finally, a self-supervised pre-training strategy is leveraged to thoroughly learn the audio-visual correspondences in natural videos. In this manner, our model can be easily adapted to the downstream Deepfake datasets with fine-tuning. Extensive experiments on existing benchmarks demonstrate that the proposed approach outperforms state-of-the-art methods.

Ziqiao Meng, Peilin Zhao, Yang Yu et al.

Organic reaction prediction is a critical task in drug discovery. Recently, researchers have achieved non-autoregressive reaction prediction by modeling the redistribution of electrons, resulting in state-of-the-art top-1 accuracy, and enabling parallel sampling. However, the current non-autoregressive decoder does not satisfy two essential rules of electron redistribution modeling simultaneously: the electron-counting rule and the symmetry rule. This violation of the physical constraints of chemical reactions impairs model performance. In this work, we propose a new framework called that combines two doubly stochastic self-attention mappings to obtain electron redistribution predictions that follow both constraints. We further extend our solution to a general multi-head attention mechanism with augmented constraints. To achieve this, we apply Sinkhorn's algorithm to iteratively update self-attention mappings, which imposes doubly conservative constraints as additional informative priors on electron redistribution modeling. We theoretically demonstrate that our can simultaneously satisfy both rules, which the current decoder mechanism cannot do. Empirical results show that our approach consistently improves the predictive performance of non-autoregressive models and does not bring an unbearable additional computational cost.

Qixin Zhang, Zengde Deng, Xiangru Jian et al.

Maximizing a monotone submodular function is a fundamental task in machine learning, economics, and statistics. In this paper, we present two communication-efficient decentralized online algorithms for the monotone continuous DR-submodular maximization problem, both of which reduce the number of per-function gradient evaluations and per-round communication complexity from $T^{3/2}$ to $1$. The first one, One-shot Decentralized Meta-Frank-Wolfe (Mono-DMFW), achieves a $(1-1/e)$-regret bound of $O(T^{4/5})$. As far as we know, this is the first one-shot and projection-free decentralized online algorithm for monotone continuous DR-submodular maximization. Next, inspired by the non-oblivious boosting function \citep{zhang2022boosting}, we propose the Decentralized Online Boosting Gradient Ascent (DOBGA) algorithm, which attains a $(1-1/e)$-regret of $O(\sqrt{T})$. To the best of our knowledge, this is the first result to obtain the optimal $O(\sqrt{T})$ against a $(1-1/e)$-approximation with only one gradient inquiry for each local objective function per step. Finally, various experimental results confirm the effectiveness of the proposed methods.

Shizhe Diao, Yu Yang, Yonggan Fu et al.

Pre-training datasets are typically collected from web content and lack inherent domain divisions. For instance, widely used datasets like Common Crawl do not include explicit domain labels, while manually curating labeled datasets such as The Pile is labor-intensive. Consequently, identifying an optimal pre-training data mixture remains a challenging problem, despite its significant benefits for pre-training performance. To address these challenges, we propose CLustering-based Iterative Data Mixture Bootstrapping (CLIMB), an automated framework that discovers, evaluates, and refines data mixtures in a pre-training setting. Specifically, CLIMB embeds and clusters large-scale datasets in a semantic space and then iteratively searches for optimal mixtures using a smaller proxy model and a predictor. When continuously trained on 400B tokens with this mixture, our 1B model exceeds the state-of-the-art Llama-3.2-1B by 2.0%. Moreover, we observe that optimizing for a specific domain (e.g., Social Sciences) yields a 5% improvement over random sampling. Finally, we introduce ClimbLab, a filtered 1.2-trillion-token corpus with 20 clusters as a research playground, and ClimbMix, a compact yet powerful 400-billion-token dataset designed for efficient pre-training that delivers superior performance under an equal token budget. We analyze the final data mixture, elucidating the characteristics of an optimal data mixture. Our data is available at: https://research.nvidia.com/labs/lpr/climb/

Zilin Wang, Haolin Zhuang, Lu Li et al.

This paper presents an Exploratory 3D Dance generation framework, E3D2, designed to address the exploration capability deficiency in existing music-conditioned 3D dance generation models. Current models often generate monotonous and simplistic dance sequences that misalign with human preferences because they lack exploration capabilities. The E3D2 framework involves a reward model trained from automatically-ranked dance demonstrations, which then guides the reinforcement learning process. This approach encourages the agent to explore and generate high quality and diverse dance movement sequences. The soundness of the reward model is both theoretically and experimentally validated. Empirical experiments demonstrate the effectiveness of E3D2 on the AIST++ dataset. Project Page: https://sites.google.com/view/e3d2.

Haque Ishfaq, Yixin Tan, Yu Yang et al.

Thompson sampling (TS) is one of the most popular exploration techniques in reinforcement learning (RL). However, most TS algorithms with theoretical guarantees are difficult to implement and not generalizable to Deep RL. While the emerging approximate sampling-based exploration schemes are promising, most existing algorithms are specific to linear Markov Decision Processes (MDP) with suboptimal regret bounds, or only use the most basic samplers such as Langevin Monte Carlo. In this work, we propose an algorithmic framework that incorporates different approximate sampling methods with the recently proposed Feel-Good Thompson Sampling (FGTS) approach (Zhang, 2022; Dann et al., 2021), which was previously known to be computationally intractable in general. When applied to linear MDPs, our regret analysis yields the best known dependency of regret on dimensionality, surpassing existing randomized algorithms. Additionally, we provide explicit sampling complexity for each employed sampler. Empirically, we show that in tasks where deep exploration is necessary, our proposed algorithms that combine FGTS and approximate sampling perform significantly better compared to other strong baselines. On several challenging games from the Atari 57 suite, our algorithms achieve performance that is either better than or on par with other strong baselines from the deep RL literature.

Qixin Zhang, Zongqi Wan, Zengde Deng et al.

Projected Gradient Ascent (PGA) is the most commonly used optimization scheme in machine learning and operations research areas. Nevertheless, numerous studies and examples have shown that the PGA methods may fail to achieve the tight approximation ratio for continuous DR-submodular maximization problems. To address this challenge, we present a boosting technique in this paper, which can efficiently improve the approximation guarantee of the standard PGA to \emph{optimal} with only small modifications on the objective function. The fundamental idea of our boosting technique is to exploit non-oblivious search to derive a novel auxiliary function $F$, whose stationary points are excellent approximations to the global maximum of the original DR-submodular objective $f$. Specifically, when $f$ is monotone and $γ$-weakly DR-submodular, we propose an auxiliary function $F$ whose stationary points can provide a better $(1-e^{-γ})$-approximation than the $(γ^2/(1+γ^2))$-approximation guaranteed by the stationary points of $f$ itself. Similarly, for the non-monotone case, we devise another auxiliary function $F$ whose stationary points can achieve an optimal $\frac{1-\min_{\boldsymbol{x}\in\mathcal{C}}\|\boldsymbol{x}\|_{\infty}}{4}$-approximation guarantee where $\mathcal{C}$ is a convex constraint set. In contrast, the stationary points of the original non-monotone DR-submodular function can be arbitrarily bad~\citep{chen2023continuous}. Furthermore, we demonstrate the scalability of our boosting technique on four problems. In all of these four problems, our resulting variants of boosting PGA algorithm beat the previous standard PGA in several aspects such as approximation ratio and efficiency. Finally, we corroborate our theoretical findings with numerical experiments, which demonstrate the effectiveness of our boosting PGA methods.

Siyuan Li, Jin Zhang, Jianhao Wang et al.

Goal-conditioned hierarchical reinforcement learning (GCHRL) provides a promising approach to solving long-horizon tasks. Recently, its success has been extended to more general settings by concurrently learning hierarchical policies and subgoal representations. Although GCHRL possesses superior exploration ability by decomposing tasks via subgoals, existing GCHRL methods struggle in temporally extended tasks with sparse external rewards, since the high-level policy learning relies on external rewards. As the high-level policy selects subgoals in an online learned representation space, the dynamic change of the subgoal space severely hinders effective high-level exploration. In this paper, we propose a novel regularization that contributes to both stable and efficient subgoal representation learning. Building upon the stable representation, we design measures of novelty and potential for subgoals, and develop an active hierarchical exploration strategy that seeks out new promising subgoals and states without intrinsic rewards. Experimental results show that our approach significantly outperforms state-of-the-art baselines in continuous control tasks with sparse rewards.

Rebecca Qian, Yang Yu, Wonhee Park et al.

Facebook operates a family of services used by over two billion people daily on a huge variety of mobile devices. Many devices are configured to upload crash reports should the app crash for any reason. Engineers monitor and triage millions of crash reports logged each day to check for bugs, regressions, and any other quality problems. Debugging groups of crashes is a manually intensive process that requires deep domain expertise and close inspection of traces and code, often under time constraints. We use contrast set mining, a form of discriminative pattern mining, to learn what distinguishes one group of crashes from another. Prior works focus on discretization to apply contrast mining to continuous data. We propose the first direct application of contrast learning to continuous data, without the need for discretization. We also define a weighted anomaly score that unifies continuous and categorical contrast sets while mitigating bias, as well as uncertainty measures that communicate confidence to developers. We demonstrate the value of our novel statistical improvements by applying it on a challenging dataset from Facebook production logs, where we achieve 40x speedup over baseline approaches using discretization.