Ying Wu

Eric Jiang, Xiao Liang, Yikai Zhang et al.

Recent developments in AI for Mathematics (AI4Math), especially Large Language Model (LLM)-driven theorem provers, has achieved remarkable success in formal proof generation for well-defined mathematical problems through Interactive Theorem Proving (ITP) languages. However, current systems remain fundamentally limited in tackling frontier research mathematics, such as discovering new theorems or resolving open conjectures, which are often open-ended, under-specified, and involve multiple layers of abstraction. We argue that the next leap in AI4Math systems requires a decisive shift from predefined problem-solvers to research agents that can address frontier mathematical challenges with rigorous formal mathematical reasoning. In this position paper, we provide a systematic review of the field, covering datasets, auto-formalization, and proof synthesis. More importantly, we identify core limitations of existing systems in serving as mathematical research agents, examining issues across datasets, relational structure, mathematical exploration, tool ecosystem, and human-AI collaboration, outlining a strategic road-map for the future of AI4Math.

Zhou Ziheng, Huacong Tang, Mingjie Bi et al.

The evolution of morality presents a puzzle: natural selection should favor self-interest, yet humans developed moral systems promoting altruism. Traditional approaches must abstract away cognitive processes, leaving open how cognitive factors shape moral evolution. We introduce an LLM-based agent simulation framework that brings cognitive realism to this question: agents with varying moral dispositions perceive, remember, reason, and decide in a simulated prehistoric hunter-gatherer society. This enables us to manipulate factors that traditional models cannot represent -- such as moral type observability and communication bandwidth -- and to discover emergent cognitive mechanisms from agent interactions. Across 20 runs spanning four settings, we find that cooperation and mutual help are the central driver of evolutionary survival, with universal and reciprocal morality exhibiting the most stable outcomes across conditions while selfishness is strongly disfavoured. Beyond cooperation itself, we further identify cognition as a central mediator -- most clearly through a cost of moral judgment that shifts the winning moral type across settings, with a self-purging effect among selfish agents as an additional cognitive pattern. We validate robustness across multiple LLM backbones, architecture ablations, and prompt sensitivity analyses. This work establishes LLM-based simulation as a powerful new paradigm to complement traditional research in evolutionary biology and anthropology, opening new avenues for investigating the complexities of moral and social evolution.

Deqian Kong, Yuhao Huang, Jianwen Xie et al.

This paper proposes a latent prompt Transformer model for solving challenging optimization problems such as molecule design, where the goal is to find molecules with optimal values of a target chemical or biological property that can be computed by an existing software. Our proposed model consists of three components. (1) A latent vector whose prior distribution is modeled by a Unet transformation of a Gaussian white noise vector. (2) A molecule generation model that generates the string-based representation of molecule conditional on the latent vector in (1). We adopt the causal Transformer model that takes the latent vector in (1) as prompt. (3) A property prediction model that predicts the value of the target property of a molecule based on a non-linear regression on the latent vector in (1). We call the proposed model the latent prompt Transformer model. After initial training of the model on existing molecules and their property values, we then gradually shift the model distribution towards the region that supports desired values of the target property for the purpose of molecule design. Our experiments show that our proposed model achieves state of the art performances on several benchmark molecule design tasks.

Chuan Liu, Chunshu Wu, Shihui Cao et al.

The rapid development of AI highlights the pressing need for sustainable energy, a critical global challenge for decades. Nuclear fusion, generally seen as an ultimate solution, has been the focus of intensive research for nearly a century, with investments reaching hundreds of billions of dollars. Recent advancements in Inertial Confinement Fusion have drawn significant attention to fusion research, in which Laser-Plasma Interaction (LPI) is critical for ensuring fusion stability and efficiency. However, the complexity of LPI upon fusion ignition makes analytical approaches impractical, leaving researchers depending on extremely computation-demanding Particle-in-Cell (PIC) simulations to generate data, presenting a significant bottleneck to advancing fusion research. In response, this work introduces Diff-PIC, a novel framework that leverages conditional diffusion models as a computationally efficient alternative to PIC simulations for generating high-fidelity scientific LPI data. In this work, physical patterns captured by PIC simulations are distilled into diffusion models associated with two tailored enhancements: (1) To effectively capture the complex relationships between physical parameters and corresponding outcomes, the parameters are encoded in a physically-informed manner. (2) To further enhance efficiency while maintaining high fidelity and physical validity, the rectified flow technique is employed to transform our model into a one-step conditional diffusion model. Experimental results show that Diff-PIC achieves 16,200$\times$ speedup compared to traditional PIC on a 100 picosecond simulation, with an average reduction in MAE / RMSE / FID of 59.21% / 57.15% / 39.46% with respect to two other SOTA data generation approaches.

Mingkai Chen, Taowen Wang, Shihui Cao et al.

Controlled fusion energy is deemed pivotal for the advancement of human civilization. In this study, we introduce $\textbf{LPI-LLM}$, a novel integration of Large Language Models (LLMs) with classical reservoir computing paradigms tailored to address a critical challenge, Laser-Plasma Instabilities ($\texttt{LPI}$), in Inertial Confinement Fusion ($\texttt{ICF}$). Our approach offers several key contributions: Firstly, we propose the $\textit{LLM-anchored Reservoir}$, augmented with a $\textit{Fusion-specific Prompt}$, enabling accurate forecasting of $\texttt{LPI}$-generated-hot electron dynamics during implosion. Secondly, we develop $\textit{Signal-Digesting Channels}$ to temporally and spatially describe the driver laser intensity across time, capturing the unique characteristics of $\texttt{ICF}$ inputs. Lastly, we design the $\textit{Confidence Scanner}$ to quantify the confidence level in forecasting, providing valuable insights for domain experts to design the $\texttt{ICF}$ process. Extensive experiments demonstrate the superior performance of our method, achieving 1.90 CAE, 0.14 $\texttt{top-1}$ MAE, and 0.11 $\texttt{top-5}$ MAE in predicting Hard X-ray ($\texttt{HXR}$) energies emitted by the hot electrons in $\texttt{ICF}$ implosions, which presents state-of-the-art comparisons against concurrent best systems. Additionally, we present $\textbf{LPI4AI}$, the first $\texttt{LPI}$ benchmark based on physical experiments, aimed at fostering novel ideas in $\texttt{LPI}$ research and enhancing the utility of LLMs in scientific exploration. Overall, our work strives to forge an innovative synergy between AI and $\texttt{ICF}$ for advancing fusion energy.

Qian Long, Zhi Li, Ran Gong et al.

Collaboration is a cornerstone of society. In the real world, human teammates make use of multi-sensory data to tackle challenging tasks in ever-changing environments. It is essential for embodied agents collaborating in visually-rich environments replete with dynamic interactions to understand multi-modal observations and task specifications. To evaluate the performance of generalizable multi-modal collaborative agents, we present TeamCraft, a multi-modal multi-agent benchmark built on top of the open-world video game Minecraft. The benchmark features 55,000 task variants specified by multi-modal prompts, procedurally-generated expert demonstrations for imitation learning, and carefully designed protocols to evaluate model generalization capabilities. We also perform extensive analyses to better understand the limitations and strengths of existing approaches. Our results indicate that existing models continue to face significant challenges in generalizing to novel goals, scenes, and unseen numbers of agents. These findings underscore the need for further research in this area. The TeamCraft platform and dataset are publicly available at https://github.com/teamcraft-bench/teamcraft.

Shu Wang, Lei Ji, Renxi Wang et al.

Reasoning is a central capability of human intelligence. In recent years, with the advent of large-scale datasets, pretrained large language models have emerged with new capabilities, including reasoning. However, these models still struggle with long-term, complex reasoning tasks, such as playing chess. Based on the observation that expert chess players employ a dual approach combining long-term strategic play with short-term tactical play along with language explanation, we propose improving the reasoning capability of large language models in chess by integrating annotated strategy and tactic. Specifically, we collect a dataset named MATE, which consists of 1 million chess positions with candidate moves annotated by chess experts for strategy and tactics. We finetune the LLaMA-3-8B model and compare it against state-of-the-art commercial language models in the task of selecting better chess moves. Our experiments show that our models perform better than GPT, Claude, and Gemini models. We find that language explanations can enhance the reasoning capability of large language models.

Eric Hanchen Jiang, Haozheng Luo, Shengyuan Pang et al.

Large Language Models (LLMs) struggle with reliable mathematical reasoning, and current verification methods are often computationally expensive. This paper introduces the Energy Outcome Reward Model (EORM), a highly efficient, lightweight post-hoc verifier designed to address this challenge. EORM uses an energy-based framework to rank Chain-of-Thought (CoT) solutions, learning to distinguish correct from incorrect reasoning using only simple outcome labels, thus eliminating the need for expensive annotations. With only 55M parameters, over 127 times smaller than typical reward models, EORM boosts the accuracy of Llama 3 8B to 90.7\% on GSM8k and 63.7\% on MATH. This performance is achieved by efficiently selecting the optimal reasoning path from a pool of candidates, allowing it to match or exceed the accuracy of far more resource-intensive Best-of-N sampling techniques. Crucially, our experiments show that EORM generalizes effectively to out-of-distribution problems and unseen models, indicating it learns fundamental principles of valid reasoning. This robustness, combined with its efficiency, establishes EORM as a practical tool for deploying more dependable LLMs in complex, real-world applications.

Boyan Duan, Xiao Liang, Shuai Lu et al.

Automated theorem proving in Euclidean geometry, particularly for International Mathematical Olympiad (IMO) level problems, remains a major challenge and an important research focus in Artificial Intelligence. In this paper, we present a highly efficient method for geometry theorem proving that runs entirely on CPUs without relying on neural network-based inference. Our initial study shows that a simple random strategy for adding auxiliary points can achieve silver-medal level human performance on IMO. Building on this, we propose HAGeo, a Heuristic-based method for adding Auxiliary constructions in Geometric deduction that solves 28 of 30 problems on the IMO-30 benchmark, achieving gold-medal level performance and surpassing AlphaGeometry, a competitive neural network-based approach, by a notable margin. To evaluate our method and existing approaches more comprehensively, we further construct HAGeo-409, a benchmark consisting of 409 geometry problems with human-assessed difficulty levels. Compared with the widely used IMO-30, our benchmark poses greater challenges and provides a more precise evaluation, setting a higher bar for geometry theorem proving.

Eric Hanchen Jiang, Weixuan Ou, Run Liu et al.

Safety alignment of large language models (LLMs) faces a key challenge: current alignment techniques often only focus on improving safety against harmful prompts, causing LLMs to become over-cautious and refuse to respond to benign prompts. Therefore, a key objective of safe alignment is to enhance safety while simultaneously reducing false refusals. In this paper, we introduce Energy-Driven Steering (EDS), a novel, fine-tuning free framework designed to resolve this challenge through dynamic, inference-time intervention. We trained a lightweight, external Energy-Based Model (EBM) to assign high energy to undesirable (false refusal or jailbreak) states and low energy to desirable (helpful response or safe reject) ones. During inference, EBM maps the LLM's internal activations to an "energy landscape". We use the gradient of the energy function to dynamically steer the LLM's hidden states to low energy regions, correcting the model to generate a desirable response in real-time without modifying its weights. This method decouples behavioral control from the model's core knowledge, offering a flexible solution with minimal computational overhead. Extensive experiments across a wide range of models show our method successfully achieves this objective: it substantially lowers false refusal rates. For example, raising compliance on the ORB-H benchmark from 57.3% to 82.6% while maintaining the baseline safety performance. Our work presents an effective paradigm for building LLMs that achieve both low false refusal rates and high safety.

Eric Hanchen Jiang, Guancheng Wan, Sophia Yin et al.

The efficiency of multi-agent systems driven by large language models (LLMs) largely hinges on their communication topology. However, designing an optimal topology is a non-trivial challenge, as it requires balancing competing objectives such as task performance, communication cost, and robustness. Existing frameworks often rely on static or hand-crafted topologies, which inherently fail to adapt to diverse task requirements, leading to either excessive token consumption for simple problems or performance bottlenecks for complex ones. To address this challenge, we introduce a novel generative framework called \textit{Guided Topology Diffusion (GTD)}. Inspired by conditional discrete graph diffusion models, GTD formulates topology synthesis as an iterative construction process. At each step, the generation is steered by a lightweight proxy model that predicts multi-objective rewards (e.g., accuracy, utility, cost), enabling real-time, gradient-free optimization towards task-adaptive topologies. This iterative, guided synthesis process distinguishes GTD from single-step generative frameworks, enabling it to better navigate complex design trade-offs. We validated GTD across multiple benchmarks, and experiments show that this framework can generate highly task-adaptive, sparse, and efficient communication topologies, significantly outperforming existing methods in LLM agent collaboration.

Chenheng Xu, Dan Wu, Yixin Zhu et al.

Multivariate long-term time series forecasting has been suffering from the challenge of capturing both temporal dependencies within variables and spatial correlations across variables simultaneously. Current approaches predominantly repurpose backbones from natural language processing or computer vision (e.g., Transformers), which fail to adequately address the unique properties of time series (e.g., periodicity). The research community lacks a dedicated backbone with temporal-specific inductive biases, instead relying on domain-agnostic backbones supplemented with auxiliary techniques (e.g., signal decomposition). We introduce FNF as the backbone and DBD as the architecture to provide excellent learning capabilities and optimal learning pathways for spatio-temporal modeling, respectively. Our theoretical analysis proves that FNF unifies local time-domain and global frequency-domain information processing within a single backbone that extends naturally to spatial modeling, while information bottleneck theory demonstrates that DBD provides superior gradient flow and representation capacity compared to existing unified or sequential architectures. Our empirical evaluation across 11 public benchmark datasets spanning five domains (energy, meteorology, transportation, environment, and nature) confirms state-of-the-art performance with consistent hyperparameter settings. Notably, our approach achieves these results without any auxiliary techniques, suggesting that properly designed neural architectures can capture the inherent properties of time series, potentially transforming time series modeling in scientific and industrial applications.

Cheng Han, James C. Liang, Qifan Wang et al.

We introduce the novel Diffusion Visual Programmer (DVP), a neuro-symbolic image translation framework. Our proposed DVP seamlessly embeds a condition-flexible diffusion model within the GPT architecture, orchestrating a coherent sequence of visual programs (i.e., computer vision models) for various pro-symbolic steps, which span RoI identification, style transfer, and position manipulation, facilitating transparent and controllable image translation processes. Extensive experiments demonstrate DVP's remarkable performance, surpassing concurrent arts. This success can be attributed to several key features of DVP: First, DVP achieves condition-flexible translation via instance normalization, enabling the model to eliminate sensitivity caused by the manual guidance and optimally focus on textual descriptions for high-quality content generation. Second, the framework enhances in-context reasoning by deciphering intricate high-dimensional concepts in feature spaces into more accessible low-dimensional symbols (e.g., [Prompt], [RoI object]), allowing for localized, context-free editing while maintaining overall coherence. Last but not least, DVP improves systemic controllability and explainability by offering explicit symbolic representations at each programming stage, empowering users to intuitively interpret and modify results. Our research marks a substantial step towards harmonizing artificial image translation processes with cognitive intelligence, promising broader applications.

Xiangyun Zhao, Raviteja Vemulapalli, Philip Mansfield et al.

Collecting labeled data for the task of semantic segmentation is expensive and time-consuming, as it requires dense pixel-level annotations. While recent Convolutional Neural Network (CNN) based semantic segmentation approaches have achieved impressive results by using large amounts of labeled training data, their performance drops significantly as the amount of labeled data decreases. This happens because deep CNNs trained with the de facto cross-entropy loss can easily overfit to small amounts of labeled data. To address this issue, we propose a simple and effective contrastive learning-based training strategy in which we first pretrain the network using a pixel-wise, label-based contrastive loss, and then fine-tune it using the cross-entropy loss. This approach increases intra-class compactness and inter-class separability, thereby resulting in a better pixel classifier. We demonstrate the effectiveness of the proposed training strategy using the Cityscapes and PASCAL VOC 2012 segmentation datasets. Our results show that pretraining with the proposed contrastive loss results in large performance gains (more than 20% absolute improvement in some settings) when the amount of labeled data is limited. In many settings, the proposed contrastive pretraining strategy, which does not use any additional data, is able to match or outperform the widely-used ImageNet pretraining strategy that uses more than a million additional labeled images.

Bo Pang, Tian Han, Ying Nian Wu

Deep generative models have recently been applied to molecule design. If the molecules are encoded in linear SMILES strings, modeling becomes convenient. However, models relying on string representations tend to generate invalid samples and duplicates. Prior work addressed these issues by building models on chemically-valid fragments or explicitly enforcing chemical rules in the generation process. We argue that an expressive model is sufficient to implicitly and automatically learn the complicated chemical rules from the data, even if molecules are encoded in simple character-level SMILES strings. We propose to learn latent space energy-based prior model with SMILES representation for molecule modeling. Our experiments show that our method is able to generate molecules with validity and uniqueness competitive with state-of-the-art models. Interestingly, generated molecules have structural and chemical features whose distributions almost perfectly match those of the real molecules.

Gengxing Wang, Jiahuan Zhou, Ying Wu

Recent deep learning based video synthesis approaches, in particular with applications that can forge identities such as "DeepFake", have raised great security concerns. Therefore, corresponding deep forensic methods are proposed to tackle this problem. However, existing methods are either based on unexplainable deep networks which greatly degrades the principal interpretability factor to media forensic, or rely on fragile image statistics such as noise pattern, which in real-world scenarios can be easily deteriorated by data compression. In this paper, we propose an fully-interpretable video forensic method that is designed specifically to expose deep-faked videos. To enhance generalizability on videos with various content, we model the temporal motion of multiple specific spatial locations in the videos to extract a robust and reliable representation, called Co-Motion Pattern. Such kind of conjoint pattern is mined across local motion features which is independent of the video contents so that the instance-wise variation can also be largely alleviated. More importantly, our proposed co-motion pattern possesses both superior interpretability and sufficient robustness against data compression for deep-faked videos. We conduct extensive experiments to empirically demonstrate the superiority and effectiveness of our approach under both classification and anomaly detection evaluation settings against the state-of-the-art deep forensic methods.

Quanshi Zhang, Yu Yang, Ying Nian Wu

This paper presents an unsupervised method to learn a neural network, namely an explainer, to interpret a pre-trained convolutional neural network (CNN), i.e., the explainer uses interpretable visual concepts to explain features in middle conv-layers of a CNN. Given feature maps of a conv-layer of the CNN, the explainer performs like an auto-encoder, which decomposes the feature maps into object-part features. The object-part features are learned to reconstruct CNN features without much loss of information. We can consider the disentangled representations of object parts a paraphrase of CNN features, which help people understand the knowledge encoded by the CNN. More crucially, we learn the explainer via knowledge distillation without using any annotations of object parts or textures for supervision. In experiments, our method was widely used to interpret features of different benchmark CNNs, and explainers significantly boosted the feature interpretability without hurting the discrimination power of the CNNs.

Xianglei Xing, Ruiqi Gao, Tian Han et al.

We present a deformable generator model to disentangle the appearance and geometric information for both image and video data in a purely unsupervised manner. The appearance generator network models the information related to appearance, including color, illumination, identity or category, while the geometric generator performs geometric warping, such as rotation and stretching, through generating deformation field which is used to warp the generated appearance to obtain the final image or video sequences. Two generators take independent latent vectors as input to disentangle the appearance and geometric information from image or video sequences. For video data, a nonlinear transition model is introduced to both the appearance and geometric generators to capture the dynamics over time. The proposed scheme is general and can be easily integrated into different generative models. An extensive set of qualitative and quantitative experiments shows that the appearance and geometric information can be well disentangled, and the learned geometric generator can be conveniently transferred to other image datasets to facilitate knowledge transfer tasks.

Quanshi Zhang, Yu Yang, Yuchen Liu et al.

This paper presents an unsupervised method to learn a neural network, namely an explainer, to interpret a pre-trained convolutional neural network (CNN), i.e., explaining knowledge representations hidden in middle conv-layers of the CNN. Given feature maps of a certain conv-layer of the CNN, the explainer performs like an auto-encoder, which first disentangles the feature maps into object-part features and then inverts object-part features back to features of higher conv-layers of the CNN. More specifically, the explainer contains interpretable conv-layers, where each filter disentangles the representation of a specific object part from chaotic input feature maps. As a paraphrase of CNN features, the disentangled representations of object parts help people understand the logic inside the CNN. We also learn the explainer to use object-part features to reconstruct features of higher CNN layers, in order to minimize loss of information during the feature disentanglement. More crucially, we learn the explainer via network distillation without using any annotations of sample labels, object parts, or textures for supervision. We have applied our method to different types of CNNs for evaluation, and explainers have significantly boosted the interpretability of CNN features.

Hao Ge, Yin Xia, Xu Chen et al.

Generative adversarial networks (GANs) are powerful tools for learning generative models. In practice, the training may suffer from lack of convergence. GANs are commonly viewed as a two-player zero-sum game between two neural networks. Here, we leverage this game theoretic view to study the convergence behavior of the training process. Inspired by the fictitious play learning process, a novel training method, referred to as Fictitious GAN, is introduced. Fictitious GAN trains the deep neural networks using a mixture of historical models. Specifically, the discriminator (resp. generator) is updated according to the best-response to the mixture outputs from a sequence of previously trained generators (resp. discriminators). It is shown that Fictitious GAN can effectively resolve some convergence issues that cannot be resolved by the standard training approach. It is proved that asymptotically the average of the generator outputs has the same distribution as the data samples.