Jie Chen

Minghao Guo, Veronika Thost, Beichen Li et al.

The problem of molecular generation has received significant attention recently. Existing methods are typically based on deep neural networks and require training on large datasets with tens of thousands of samples. In practice, however, the size of class-specific chemical datasets is usually limited (e.g., dozens of samples) due to labor-intensive experimentation and data collection. This presents a considerable challenge for the deep learning generative models to comprehensively describe the molecular design space. Another major challenge is to generate only physically synthesizable molecules. This is a non-trivial task for neural network-based generative models since the relevant chemical knowledge can only be extracted and generalized from the limited training data. In this work, we propose a data-efficient generative model that can be learned from datasets with orders of magnitude smaller sizes than common benchmarks. At the heart of this method is a learnable graph grammar that generates molecules from a sequence of production rules. Without any human assistance, these production rules are automatically constructed from training data. Furthermore, additional chemical knowledge can be incorporated in the model by further grammar optimization. Our learned graph grammar yields state-of-the-art results on generating high-quality molecules for three monomer datasets that contain only ${\sim}20$ samples each. Our approach also achieves remarkable performance in a challenging polymer generation task with only $117$ training samples and is competitive against existing methods using $81$k data points. Code is available at https://github.com/gmh14/data_efficient_grammar.

Michael Sun, Weize Yuan, Gang Liu et al.

Recent data-efficient molecular generation approaches exploit graph grammars to introduce interpretability into the generative models. However, grammar learning therein relies on expert annotation or unreliable heuristics for algorithmic inference. We propose Foundation Molecular Grammar (FMG), which leverages multi-modal foundation models (MMFMs) to induce an interpretable molecular language. By exploiting the chemical knowledge of an MMFM, FMG renders molecules as images, describes them as text, and aligns information across modalities using prompt learning. FMG can be used as a drop-in replacement for the prior grammar learning approaches in molecular generation and property prediction. We show that FMG not only excels in synthesizability, diversity, and data efficiency but also offers built-in chemical interpretability for automated molecular discovery workflows. Code is available at https://github.com/shiningsunnyday/induction.

Qiankun Gao, Yanmin Wu, Chengxiang Wen et al. · pku

Reconstructing dynamic scenes with large-scale and complex motions remains a significant challenge. Recent techniques like Neural Radiance Fields and 3D Gaussian Splatting (3DGS) have shown promise but still struggle with scenes involving substantial movement. This paper proposes RelayGS, a novel method based on 3DGS, specifically designed to represent and reconstruct highly dynamic scenes. Our RelayGS learns a complete 4D representation with canonical 3D Gaussians and a compact motion field, consisting of three stages. First, we learn a fundamental 3DGS from all frames, ignoring temporal scene variations, and use a learnable mask to separate the highly dynamic foreground from the minimally moving background. Second, we replicate multiple copies of the decoupled foreground Gaussians from the first stage, each corresponding to a temporal segment, and optimize them using pseudo-views constructed from multiple frames within each segment. These Gaussians, termed Relay Gaussians, act as explicit relay nodes, simplifying and breaking down large-scale motion trajectories into smaller, manageable segments. Finally, we jointly learn the scene's temporal motion and refine the canonical Gaussians learned from the first two stages. We conduct thorough experiments on two dynamic scene datasets featuring large and complex motions, where our RelayGS outperforms state-of-the-arts by more than 1 dB in PSNR, and successfully reconstructs real-world basketball game scenes in a much more complete and coherent manner, whereas previous methods usually struggle to capture the complex motion of players. Code will be publicly available at https://github.com/gqk/RelayGS

Michael Sun, Orion Foo, Gang Liu et al.

Directed acyclic graphs (DAGs) are a class of graphs commonly used in practice, with examples that include electronic circuits, Bayesian networks, and neural architectures. While many effective encoders exist for DAGs, it remains challenging to decode them in a principled manner, because the nodes of a DAG can have many different topological orders. In this work, we propose a grammar-based approach to constructing a principled, compact and equivalent sequential representation of a DAG. Specifically, we view a graph as derivations over an unambiguous grammar, where the DAG corresponds to a unique sequence of production rules. Equivalently, the procedure to construct such a description can be viewed as a lossless compression of the data. Such a representation has many uses, including building a generative model for graph generation, learning a latent space for property prediction, and leveraging the sequence representational continuity for Bayesian Optimization over structured data. Code is available at https://github.com/shiningsunnyday/induction.

Qiankun Gao, Jiarui Meng, Chengxiang Wen et al. · pku

The online reconstruction of dynamic scenes from multi-view streaming videos faces significant challenges in training, rendering and storage efficiency. Harnessing superior learning speed and real-time rendering capabilities, 3D Gaussian Splatting (3DGS) has recently demonstrated considerable potential in this field. However, 3DGS can be inefficient in terms of storage and prone to overfitting by excessively growing Gaussians, particularly with limited views. This paper proposes an efficient framework, dubbed HiCoM, with three key components. First, we construct a compact and robust initial 3DGS representation using a perturbation smoothing strategy. Next, we introduce a Hierarchical Coherent Motion mechanism that leverages the inherent non-uniform distribution and local consistency of 3D Gaussians to swiftly and accurately learn motions across frames. Finally, we continually refine the 3DGS with additional Gaussians, which are later merged into the initial 3DGS to maintain consistency with the evolving scene. To preserve a compact representation, an equivalent number of low-opacity Gaussians that minimally impact the representation are removed before processing subsequent frames. Extensive experiments conducted on two widely used datasets show that our framework improves learning efficiency of the state-of-the-art methods by about $20\%$ and reduces the data storage by $85\%$, achieving competitive free-viewpoint video synthesis quality but with higher robustness and stability. Moreover, by parallel learning multiple frames simultaneously, our HiCoM decreases the average training wall time to $<2$ seconds per frame with negligible performance degradation, substantially boosting real-world applicability and responsiveness.

Jie Chen, Yousef Saad, Zechen Zhang

The general method of graph coarsening or graph reduction has been a remarkably useful and ubiquitous tool in scientific computing and it is now just starting to have a similar impact in machine learning. The goal of this paper is to take a broad look into coarsening techniques that have been successfully deployed in scientific computing and see how similar principles are finding their way in more recent applications related to machine learning. In scientific computing, coarsening plays a central role in algebraic multigrid methods as well as the related class of multilevel incomplete LU factorizations. In machine learning, graph coarsening goes under various names, e.g., graph downsampling or graph reduction. Its goal in most cases is to replace some original graph by one which has fewer nodes, but whose structure and characteristics are similar to those of the original graph. As will be seen, a common strategy in these methods is to rely on spectral properties to define the coarse graph.

Jie Chen, Nannan Cao, Kian Hsiang Low et al.

Gaussian processes (GP) are Bayesian non-parametric models that are widely used for probabilistic regression. Unfortunately, it cannot scale well with large data nor perform real-time predictions due to its cubic time cost in the data size. This paper presents two parallel GP regression methods that exploit low-rank covariance matrix approximations for distributing the computational load among parallel machines to achieve time efficiency and scalability. We theoretically guarantee the predictive performances of our proposed parallel GPs to be equivalent to that of some centralized approximate GP regression methods: The computation of their centralized counterparts can be distributed among parallel machines, hence achieving greater time efficiency and scalability. We analytically compare the properties of our parallel GPs such as time, space, and communication complexity. Empirical evaluation on two real-world datasets in a cluster of 20 computing nodes shows that our parallel GPs are significantly more time-efficient and scalable than their centralized counterparts and exact/full GP while achieving predictive performances comparable to full GP.

Jie Chen, Kian Hsiang Low, Colin Keng-Yan Tan et al.

The problem of modeling and predicting spatiotemporal traffic phenomena over an urban road network is important to many traffic applications such as detecting and forecasting congestion hotspots. This paper presents a decentralized data fusion and active sensing (D2FAS) algorithm for mobile sensors to actively explore the road network to gather and assimilate the most informative data for predicting the traffic phenomenon. We analyze the time and communication complexity of D2FAS and demonstrate that it can scale well with a large number of observations and sensors. We provide a theoretical guarantee on its predictive performance to be equivalent to that of a sophisticated centralized sparse approximation for the Gaussian process (GP) model: The computation of such a sparse approximate GP model can thus be parallelized and distributed among the mobile sensors (in a Google-like MapReduce paradigm), thereby achieving efficient and scalable prediction. We also theoretically guarantee its active sensing performance that improves under various practical environmental conditions. Empirical evaluation on real-world urban road network data shows that our D2FAS algorithm is significantly more time-efficient and scalable than state-of-the-art centralized algorithms while achieving comparable predictive performance.