Minghao Guo

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.

Minghao Guo, Veronika Thost, Samuel W Song et al.

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are faced with a common challenge in practice: Labeled data are limited by the cost of manual extraction from literature and laborious experimentation. In this work, we propose a data-efficient property predictor by utilizing a learnable hierarchical molecular grammar that can generate molecules from grammar production rules. Such a grammar induces an explicit geometry of the space of molecular graphs, which provides an informative prior on molecular structural similarity. The property prediction is performed using graph neural diffusion over the grammar-induced geometry. On both small and large datasets, our evaluation shows that this approach outperforms a wide spectrum of baselines, including supervised and pre-trained graph neural networks. We include a detailed ablation study and further analysis of our solution, showing its effectiveness in cases with extremely limited data. Code is available at https://github.com/gmh14/Geo-DEG.

Wujiang Xu, Jiaojiao Han, Minghao Guo et al.

LLM agents increasingly operate in open-ended environments spanning hundreds of sequential episodes, yet they remain largely stateless: each task is solved from scratch without converting past experience into better future behavior. The central obstacle is not \emph{what} to remember but \emph{how to use} what has been remembered, including which retrieval policy to apply, how to interpret prior outcomes, and when the current strategy itself must change. We introduce \emph{Agent Evolving Learning} (\ael{}), a two-timescale framework that addresses this obstacle. At the fast timescale, a Thompson Sampling bandit learns which memory retrieval policy to apply at each episode; at the slow timescale, LLM-driven reflection diagnoses failure patterns and injects causal insights into the agent's decision prompt, giving it an interpretive frame for the evidence it retrieves. On a sequential portfolio benchmark (10 sector-diverse tickers, 208 episodes, 5 random seeds), \ael{} achieves a Sharpe ratio of 2.13$\pm$0.47, outperforming five published self-improving methods and all non-LLM baselines while maintaining the lowest variance among all LLM-based approaches. A nine-variant ablation reveals a ``less is more'' pattern: memory and reflection together produce a 58\% cumulative improvement over the stateless baseline, yet every additional mechanism we test (planner evolution, per-tool selection, cold-start initialization, skill extraction, and three credit assignment methods) \emph{degrades} performance. This demonstrates that the bottleneck in agent self-improvement is \emph{self-diagnosing how to use} experience rather than adding architectural complexity. Code and data: https://github.com/WujiangXu/AEL.

Haixu Wu, Minghao Guo, Yuezhou Ma et al.

Attention with bias, which extends standard attention by introducing prior knowledge as an additive bias matrix to the query-key scores, has been widely deployed in vision, language, protein-folding and other advanced scientific models, underscoring its status as a key evolution of this foundational module. However, introducing bias terms creates a severe efficiency bottleneck in attention computation. It disrupts the tightly fused memory-compute pipeline that underlies the speed of accelerators like FlashAttention, thereby stripping away most of their performance gains and leaving biased attention computationally expensive. Surprisingly, despite its common usage, targeted efficiency optimization for attention with bias remains absent, which seriously hinders its application in complex tasks. Diving into the computation of FlashAttention, we prove that its optimal efficiency is determined by the rank of the attention weight matrix. Inspired by this theoretical result, this paper presents FlashBias based on the low-rank compressed sensing theory, which can provide fast-exact computation for many widely used attention biases and a fast-accurate approximation for biases in general formalizations. FlashBias can fully take advantage of the extremely optimized matrix multiplication operation in modern GPUs, achieving 1.5$\times$ speedup for Pairformer in AlphaFold 3, and over 2$\times$ speedup for attention with bias in vision and language models without loss of accuracy. Code is available at this repository: https://github.com/thuml/FlashBias.

Minghao Guo, Yuzhe Yang, Rui Xu et al.

Recent advances in adversarial attacks uncover the intrinsic vulnerability of modern deep neural networks. Since then, extensive efforts have been devoted to enhancing the robustness of deep networks via specialized learning algorithms and loss functions. In this work, we take an architectural perspective and investigate the patterns of network architectures that are resilient to adversarial attacks. To obtain the large number of networks needed for this study, we adopt one-shot neural architecture search, training a large network for once and then finetuning the sub-networks sampled therefrom. The sampled architectures together with the accuracies they achieve provide a rich basis for our study. Our "robust architecture Odyssey" reveals several valuable observations: 1) densely connected patterns result in improved robustness; 2) under computational budget, adding convolution operations to direct connection edge is effective; 3) flow of solution procedure (FSP) matrix is a good indicator of network robustness. Based on these observations, we discover a family of robust architectures (RobNets). On various datasets, including CIFAR, SVHN, Tiny-ImageNet, and ImageNet, RobNets exhibit superior robustness performance to other widely used architectures. Notably, RobNets substantially improve the robust accuracy (~5% absolute gains) under both white-box and black-box attacks, even with fewer parameter numbers. Code is available at https://github.com/gmh14/RobNets.

Pingchuan Ma, Tsun-Hsuan Wang, Minghao Guo et al.

Large Language Models have recently gained significant attention in scientific discovery for their extensive knowledge and advanced reasoning capabilities. However, they encounter challenges in effectively simulating observational feedback and grounding it with language to propel advancements in physical scientific discovery. Conversely, human scientists undertake scientific discovery by formulating hypotheses, conducting experiments, and revising theories through observational analysis. Inspired by this, we propose to enhance the knowledge-driven, abstract reasoning abilities of LLMs with the computational strength of simulations. We introduce Scientific Generative Agent (SGA), a bilevel optimization framework: LLMs act as knowledgeable and versatile thinkers, proposing scientific hypotheses and reason about discrete components, such as physics equations or molecule structures; meanwhile, simulations function as experimental platforms, providing observational feedback and optimizing via differentiability for continuous parts, such as physical parameters. We conduct extensive experiments to demonstrate our framework's efficacy in constitutive law discovery and molecular design, unveiling novel solutions that differ from conventional human expectations yet remain coherent upon analysis.

Minghao Guo, Yan Gao, Zheng Pan

Converting a parametric curve into the implicit form, which is called implicitization, has always been a popular but challenging problem in geometric modeling and related applications. However, the existing methods mostly suffer from the problems of maintaining geometric features and choosing a reasonable implicit degree. The present paper has two contributions. We first introduce a new regularization constraint(called the weak gradient constraint) for both polynomial and non-polynomial curves, which efficiently possesses shape preserving. We then propose two adaptive algorithms of approximate implicitization for polynomial and non-polynomial curves respectively, which find the ``optimal'' implicit degree based on the behavior of the weak gradient constraint. More precisely, the idea is gradually increasing the implicit degree, until there is no obvious improvement in the weak gradient loss of the outputs. Experimental results have shown the effectiveness and high quality of our proposed methods.

Kevin Tirta Wijaya, Minghao Guo, Michael Sun et al.

Molecular deep learning models have achieved remarkable success in property prediction, but they often require large amounts of labeled data. The challenge is that, in real-world applications, labels are extremely scarce, as obtaining them through laboratory experimentation is both expensive and time-consuming. In this work, we introduce MoleVers, a versatile pretrained molecular model designed for various types of molecular property prediction in the wild, i.e., where experimentally-validated labels are scarce. MoleVers employs a two-stage pretraining strategy. In the first stage, it learns molecular representations from unlabeled data through masked atom prediction and extreme denoising, a novel task enabled by our newly introduced branching encoder architecture and dynamic noise scale sampling. In the second stage, the model refines these representations through predictions of auxiliary properties derived from computational methods, such as the density functional theory or large language models. Evaluation on 22 small, experimentally-validated datasets demonstrates that MoleVers achieves state-of-the-art performance, highlighting the effectiveness of its two-stage framework in producing generalizable molecular representations for diverse downstream properties.

Minghao Guo, Wan Shou, Liane Makatura et al.

Polymers are widely-studied materials with diverse properties and applications determined by different molecular structures. It is essential to represent these structures clearly and explore the full space of achievable chemical designs. However, existing approaches are unable to offer comprehensive design models for polymers because of their inherent scale and structural complexity. Here, we present a parametric, context-sensitive grammar designed specifically for the representation and generation of polymers. As a demonstrative example, we implement our grammar for polyurethanes. Using our symbolic hypergraph representation and 14 simple production rules, our PolyGrammar is able to represent and generate all valid polyurethane structures. We also present an algorithm to translate any polyurethane structure from the popular SMILES string format into our PolyGrammar representation. We test the representative power of PolyGrammar by translating a dataset of over 600 polyurethane samples collected from literature. Furthermore, we show that PolyGrammar can be easily extended to the other copolymers and homopolymers such as polyacrylates. By offering a complete, explicit representation scheme and an explainable generative model with validity guarantees, our PolyGrammar takes an important step toward a more comprehensive and practical system for polymer discovery and exploration. As the first bridge between formal languages and chemistry, PolyGrammar also serves as a critical blueprint to inform the design of similar grammars for other chemistries, including organic and inorganic molecules.

Rui Xu, Minghao Guo, Jiaqi Wang et al.

Patch-based methods and deep networks have been employed to tackle image inpainting problem, with their own strengths and weaknesses. Patch-based methods are capable of restoring a missing region with high-quality texture through searching nearest neighbor patches from the unmasked regions. However, these methods bring problematic contents when recovering large missing regions. Deep networks, on the other hand, show promising results in completing large regions. Nonetheless, the results often lack faithful and sharp details that resemble the surrounding area. By bringing together the best of both paradigms, we propose a new deep inpainting framework where texture generation is guided by a texture memory of patch samples extracted from unmasked regions. The framework has a novel design that allows texture memory retrieval to be trained end-to-end with the deep inpainting network. In addition, we introduce a patch distribution loss to encourage high-quality patch synthesis. The proposed method shows superior performance both qualitatively and quantitatively on three challenging image benchmarks, i.e., Places, CelebA-HQ, and Paris Street-View datasets.

Chuming Li, Yuan Xin, Chen Lin et al.

Designing an effective loss function plays an important role in visual analysis. Most existing loss function designs rely on hand-crafted heuristics that require domain experts to explore the large design space, which is usually sub-optimal and time-consuming. In this paper, we propose AutoML for Loss Function Search (AM-LFS) which leverages REINFORCE to search loss functions during the training process. The key contribution of this work is the design of search space which can guarantee the generalization and transferability on different vision tasks by including a bunch of existing prevailing loss functions in a unified formulation. We also propose an efficient optimization framework which can dynamically optimize the parameters of loss function's distribution during training. Extensive experimental results on four benchmark datasets show that, without any tricks, our method outperforms existing hand-crafted loss functions in various computer vision tasks.

Yung-Hsiang Lu, George K. Thiruvathukal, Ahmed S. Kaseb et al.

Millions of network cameras have been deployed worldwide. Real-time data from many network cameras can offer instant views of multiple locations with applications in public safety, transportation management, urban planning, agriculture, forestry, social sciences, atmospheric information, and more. This paper describes the real-time data available from worldwide network cameras and potential applications. Second, this paper outlines the CAM2 System available to users at https://www.cam2project.net/. This information includes strategies to discover network cameras and create the camera database, user interface, and computing platforms. Third, this paper describes many opportunities provided by data from network cameras and challenges to be addressed.

Minghao Guo, Zhao Zhong, Wei Wu et al.

In this paper, we propose an inverse reinforcement learning method for architecture search (IRLAS), which trains an agent to learn to search network structures that are topologically inspired by human-designed network. Most existing architecture search approaches totally neglect the topological characteristics of architectures, which results in complicated architecture with a high inference latency. Motivated by the fact that human-designed networks are elegant in topology with a fast inference speed, we propose a mirror stimuli function inspired by biological cognition theory to extract the abstract topological knowledge of an expert human-design network (ResNeXt). To avoid raising a too strong prior over the search space, we introduce inverse reinforcement learning to train the mirror stimuli function and exploit it as a heuristic guidance for architecture search, easily generalized to different architecture search algorithms. On CIFAR-10, the best architecture searched by our proposed IRLAS achieves 2.60% error rate. For ImageNet mobile setting, our model achieves a state-of-the-art top-1 accuracy 75.28%, while being 2~4x faster than most auto-generated architectures. A fast version of this model achieves 10% faster than MobileNetV2, while maintaining a higher accuracy.