论文检索

Applications · Chemistry and Drug Discovery

Jianwei Zhu, Yu Shi, Ran Bi, Peiran Jin, Chang Liu, Zhe Zhang, Haitao Huang, Zekun Guo, Pipi Hu, Fusong Ju 等

Protein foundation models have advanced rapidly, with most approaches falling into two dominant paradigms. Sequence-based language models (e.g., ESM-2) capture sequence semantics at scale, and a number of recent works incorporate structural signals into sequence encoders. MSA-based predictors (e.g., AlphaFold 2/3) achieve accurate folding by exploiting evolutionary couplings, but their reliance on homologous sequences makes them less reliable in highly mutated or alignment-sparse regimes. We present FlexRibbon, a pretrained protein model that jointly learns from amino acid sequences and three-dimensional structures. Our pretraining strategy combines masked language modeling with diffusion-based denoising, enabling bidirectional sequence-structure learning without requiring MSAs. Trained on both experimentally resolved structures and AlphaFold 2 predictions, FlexRibbon captures global folds as well as flexible conformations critical for biological function. Evaluated across diverse tasks spanning interface design, intermolecular interaction prediction, and protein function prediction, FlexRibbon establishes new state-of-the-art performance on 12 different tasks, with particularly strong gains in mutation-rich settings where MSA-based methods often struggle.

Shaoning Li, Le Zhuo, Yusong Wang, Mingyu Li, Xinheng He, Fandi Wu, Hongsheng Li, Pheng-Ann Heng

Developing effective representations of protein structures is essential for advancing protein science, particularly for protein generative modeling. Current approaches often grapple with the complexities of the $\operatorname{SE}(3)$ manifold, rely on discrete tokenization, or the need for multiple training objectives, all of which can hinder the model optimization and generalization. We introduce ProteinAE, a novel and streamlined protein diffusion autoencoder designed to overcome these challenges by directly mapping protein backbone coordinates from $\operatorname{E}(3)$ into a continuous, compact latent space. ProteinAE employs a non-equivariant Diffusion Transformer with a bottleneck design for efficient compression and is trained end-to-end with a single flow matching objective, substantially simplifying the optimization pipeline. We demonstrate that ProteinAE achieves state-of-the-art reconstruction quality, outperforming existing autoencoders. The resulting latent space serves as a powerful foundation for a latent diffusion model that bypasses the need for explicit equivariance. This enables efficient, high-quality structure generation that is competitive with leading structure-based approaches and significantly outperforms prior latent-based methods. Code is available at https://github.com/OnlyLoveKFC/ProteinAE_v1.

Mengdi Jia, Zekun Qi, Shaochen Zhang, Wenyao Zhang, XinQiang Yu, Jiawei He, He Wang, Li Yi

Spatial reasoning is a key aspect of cognitive psychology and remains a bottleneck for current vision-language models (VLMs). While extensive research has aimed to evaluate or improve VLMs' understanding of basic spatial relations, such as distinguishing left from right, near from far, and object counting, these tasks cover only the most elementary layer of spatial reasoning and are largely approaching saturation in the latest reasoning models. In this work, we introduce OmniSpatial, a comprehensive and challenging benchmark for spatial reasoning, grounded in cognitive psychology. OmniSpatial covers four major categories: dynamic reasoning, complex spatial logic, spatial interaction, and perspective-taking, with 50 fine-grained subcategories. Through careful manual annotation, we construct over 8.4K question-answer pairs. Extensive experiments show that both open- and closed-source VLMs exhibit significant limitations in comprehensive spatial reasoning. We also explore two strategies—PointGraph (explicit scene graph cues) and SpatialCoT (novel-view chain-of-thought)—to bolster spatial reasoning.

Haotian Wang, Hao Zou, Haoxuan Li, Haoang Chi, Yang Shi, Yuanxing Zhang, Wenjing Yang, Xinwang Liu, Zhouchen Lin

In-context learning (ICL) enables pre-trained transformers (TFs) to perform few-shot learning across diverse tasks, fostering growing research into its underlying mechanisms. However, existing studies typically assume a causally-sufficient regime, overlooking spurious correlations and prediction bias introduced by hidden confounders (HCs). As HC commonly exists in real-world cases, current ICL understandings may not align with actual data structures. To fill this gap, we contribute the pioneer theoretical analysis towards a novel problem setup termed as ICL-HC, which offers understanding the effect of HC on the pre-training of TFs and the following ICL prediction. Our theoretical results entail that pre-trained TFs exhibits certain prediction bias with proportional to the confounding strength. To migrate such prediction bias, we further propose a gradient-free debiasing method named Double-Debiasing (DDbias) by collecting and prompting with extremely few unconfounded examples, correcting pre-trained TFs with unbiased ICL predictions. Extensive experiments on regression tasks across diverse designs of the TF architectures and data generation protocols verify both our theoretical results and the effectiveness of the proposed DDbias method.

Yixian Xu, Yusong Wang, Shengjie Luo, Kaiyuan Gao, Tianyu He, Di He, Chang Liu

Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group SE(3) symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Deep Learning · Generative Models and Autoencoders

Yixian Xu, Yusong Wang, Shengjie Luo, Kaiyuan Gao, Tianyu He, Di He, Chang Liu

Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group SE(3) symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Optimization · Learning for Optimization

Shuangchun Gui, Suyu Liu, Xuehe Wang, Zhiguang Cao

Multi-task Vehicle Routing Problems (VRPs) aim to minimize routing costs while satisfying diverse constraints. Existing solvers typically adopt a unified reinforcement learning (RL) framework to learn generalizable patterns across tasks. However, they often overlook the constraint and node dynamics during the decision process, making the model fail to accurately react to the current context. To address this limitation, we propose Chain-of-Context Learning (CCL), a novel framework that progressively captures the evolving context to guide fine-grained node adaptation. Specifically, CCL constructs step-wise contextual information via a Relevance-Guided Context Reformulation (RGCR) module, which adaptively prioritizes salient constraints. This context then guides node updates through a Trajectory-Shared Node Re-embedding (TSNR) module, which aggregates shared node features from all trajectories' contexts and uses them to update inputs for the next step. By modeling evolving preferences of the RL agent, CCL captures step-by-step dependencies in sequential decision-making. We evaluate CCL on 48 diverse VRP variants, including 16 in-distribution and 32 out-of-distribution (with unseen constraints) tasks. Experimental results show that CCL performs favorably against the state-of-the-art baselines, achieving the best performance on all in-distribution tasks and the majority of out-of-distribution tasks.

Deep Learning · Theory

Xianbiao Qi, Marco Chen, Wenjie Xiao, Jiaquan Ye, Yelin He, Chun-Guang Li, Zhouchen Lin

Transformers have become the de facto backbone of modern deep learning, yet their training typically demands an advanced optimizer with adaptive learning rate like AdamW, rather than a momentum SGDW (mSGDW). Previous works show that it is mainly due to a heavy-tailed distribution of the gradients. In this paper, we introduce a Deeply Normalized Transformer (DNT), that is meticulously engineered to overcome the heavy-tailed gradients issue, enabling seamless training with vanilla mSGDW while yielding comparable performance to the Transformers trained via AdamW. Specifically, in DNT, we strategically integrate normalization techniques at proper positions in the Transformers to effectively modulate the Jacobian matrices of each layer, balance the influence of weights, activations, and their interactions, and thus enable the distributions of gradients concentrated. We provide both theoretical justifications of the normalization technique used in our DNT and extensive empirical evaluation on two popular Transformer architectures (\ie, ViT and GPT), validating that: a) DNT can be effectively trained with a vanilla mSGDW; and b) DNT outperforms its counterparts.

Applications · Physics

Xianquan Yan, Hakan Akgün, Kenji Kawaguchi, Duane Loh, Ching Lee

AI is transforming scientific research by revealing new ways to understand complex physical systems, but its impact remains constrained by the lack of large, high-quality domain-specific datasets. A rich, largely untapped resource lies in non-Hermitian quantum physics, where the energy spectra of crystals form intricate geometries on the complex plane—termed as $\textit{Hamiltonian spectral graphs}$. Despite their significance as fingerprints for electronic behavior, their systematic study has been intractable due to the reliance on manual extraction. To unlock this potential, we introduce $\textbf{Poly2Graph}$ (https://github.com/sarinstein-yan/Poly2Graph): a high-performance, open-source pipeline that automates the mapping of 1-D crystal Hamiltonians to spectral graphs. Using this tool, we present $\textbf{HSG-12M}$ (https://github.com/sarinstein-yan/HSG-12M): a dataset containing 11.6 million static and 5.1 million dynamic Hamiltonian spectral graphs across 1401 characteristic-polynomial classes, distilled from 177 TB of spectral potential data. Crucially, HSG-12M is the first large-scale dataset of $\textit{spatial multigraphs}$—graphs embedded in a metric space where multiple geometrically distinct trajectories between two nodes are retained as separate edges. This simultaneously addresses a critical gap, as existing graph benchmarks overwhelmingly assume simple, non-spatial edges, discarding vital geometric information. Benchmarks with popular GNNs expose new challenges in learning spatial multi-edges at scale. Beyond its practical utility, we show that spectral graphs serve as universal topological fingerprints of polynomials, vectors, and matrices, forging a new algebra-to-graph link. HSG-12M lays the groundwork for data-driven scientific discovery in condensed matter physics, new opportunities in geometry-aware graph learning and beyond.

Applications · Neuroscience, Cognitive Science

Mingqing Xiao, Qingyan Meng, Zongpeng Zhang, Di He, Dongsheng Li, Zhouchen Lin

Brain-inspired neuromorphic computing with spiking neural networks (SNNs) is a promising energy-efficient computational approach. However, successfully training deep SNNs in a more biologically plausible and neuromorphic-hardware-friendly way is still challenging. Most recent methods leverage spatial and temporal backpropagation (BP), not adhering to neuromorphic properties. Despite the efforts of some online training methods, tackling spatial credit assignments by alternatives with competitive performance as spatial BP remains a significant problem. In this work, we propose a novel method, online pseudo-zeroth-order (OPZO) training. Our method only requires a single forward propagation with noise injection and direct top-down signals for spatial credit assignment, avoiding spatial BP's problem of symmetric weights and separate phases for layer-by-layer forward-backward propagation. OPZO solves the large variance problem of zeroth-order methods by the pseudo-zeroth-order formulation and momentum feedback connections, while having more guarantees than random feedback. Combining online training, OPZO can pave paths to on-chip SNN training. Experiments on neuromorphic and static datasets with both fully connected and convolutional networks demonstrate the effectiveness of OPZO with competitive performance compared with spatial BP, as well as estimated low training costs.

Reinforcement Learning · Multi-agent

Zhuofeng Li, Haoxiang Zhang, Seungju Han, Sheng Liu, Jianwen Xie, Yu Zhang, Yejin Choi, James Y Zou, Pan Lu

Outcome-driven reinforcement learning has advanced reasoning in large language models (LLMs), but prevailing tool-augmented approaches train a single, monolithic policy that interleaves thoughts and tool calls under full context; this scales poorly with long horizons and diverse tools and generalizes weakly to new scenarios. Agentic systems offer a promising alternative by decomposing work across specialized modules, yet most remain training-free or rely on offline training decoupled from the live dynamics of multi-turn interaction. We introduce AgentFlow, a trainable, *in-the-flow* agentic framework that coordinates four modules (planner, executor, verifier, generator) through an evolving memory and directly optimizes its planner inside the multi-turn loop. To train on-policy in live environments, we propose *Flow-based Group Refined Policy Optimization* (Flow-GRPO), which tackles long-horizon, sparse-reward credit assignment by converting multi-turn optimization into a sequence of tractable single-turn policy updates. It broadcasts a single, verifiable trajectory-level outcome to every turn to align local planner decisions with global success and stabilizes learning with group-normalized advantages. Across ten benchmarks, AgentFlow with a 7B-scale backbone outperforms top-performing baselines with average accuracy gains of 14.9% on search, 14.0% on agentic, 14.5% on mathematical, and 4.1% on scientific tasks, even surpassing larger proprietary models like GPT-4o. Further analyses confirm the benefits of in-the-flow optimization, showing improved planning, enhanced tool-calling reliability, and positive scaling with model size and reasoning turns.

Optimization · Non-Convex

jiajun li, Yixuan Li, Ran Hou, Yu Ding, Shisi Guan, Jiahui Duan, Xiongwei Han, Tao Zhong, Vincent Chau, Weiwei Wu 等

Model reduction, which aims to learn a simpler model of the original mixed integer linear programming (MILP), can solve large-scale MILP problems much faster. Most existing model reduction methods are based on variable reduction, which predicts a solution value for a subset of variables. From a dual perspective, constraint reduction that transforms a subset of inequality constraints into equalities can also reduce the complexity of MILP, but has been largely ignored. Therefore, this paper proposes a novel constraint-based model reduction approach for MILPs. Constraint-based MILP reduction has two challenges: 1) which inequality constraints are critical such that reducing them can accelerate MILP solving while preserving feasibility, and 2) how to predict these critical constraints efficiently. To identify critical constraints, we label the tight-constraints at the optimal solution as potential critical constraints and design an information theory-guided heuristic rule to select a subset of critical tight-constraints. Theoretical analyses indicate that our heuristic mechanism effectively identify the constraints most instrumental in reducing the solution space and uncertainty. To learn the critical tight-constraints, we propose a multi-modal representation that integrates information from both instance-level and abstract-level MILP formulations. The experimental results show that, compared to the state-of-the-art MILP solvers, our method improves the quality of the solution by over 50\% and reduces the computation time by 17.47\%.

Computer Vision · 3D Rendering & Reconstruction

Thomas MItchel, Hyunwoo Ryu, Vincent Sitzmann

In this paper, we identify that the key criterion for determining whether a model is truly capable of novel view synthesis (NVS) is transferability: Whether any pose representation extracted from one video sequence can be used to re-render the same camera trajectory in another. We analyze prior work on self-supervised NVS and find that their predicted poses do not transfer: The same set of poses lead to different camera trajectories in different 3D scenes. Here, we present XFactor, the first geometry-free self-supervised model capable of true NVS. XFactor combines pair-wise pose estimation with a simple augmentation scheme of the inputs and outputs that jointly enables disentangling camera pose from scene content and facilitates geometric reasoning. Remarkably, we show that XFactor achieves transferability with unconstrained latent pose variables, without any 3D inductive biases or concepts from multi-view geometry — such as an explicit parameterization of poses as elements of SE(3). We introduce a new metric to quantify transferability, and through large-scale experiments, we demonstrate that XFactor significantly outperforms prior pose-free NVS transformers, and show that latent poses are highly correlated with real-world poses through probing experiments.

Computer Vision · Image and Video Generation

Jincheng Zhong, Boyuan Jiang, Xin Tao, Pengfei Wan, Kun Gai, Mingsheng Long

Existing denoising generative models rely on solving discretized reverse-time SDEs or ODEs. In this paper, we identify a long-overlooked yet pervasive issue in this family of models: a misalignment between the pre-defined noise level and the actual noise level encoded in intermediate states during sampling. We refer to this misalignment as noise shift. Through empirical analysis, we demonstrate that noise shift is widespread in modern diffusion models and exhibits a systematic bias, leading to sub-optimal generation due to both out-of-distribution generalization and inaccurate denoising updates. To address this problem, we propose Noise Awareness Guidance (NAG), a simple yet effective correction method that explicitly steers sampling trajectories to remain consistent with the pre-defined noise schedule. We further introduce a classifier-free variant of NAG, which jointly trains a noise-conditional and a noise-unconditional model via noise-condition dropout, thereby eliminating the need for external classifiers. Extensive experiments, including ImageNet generation and various supervised fine-tuning tasks, show that NAG consistently mitigates noise shift and substantially improves the generation quality of mainstream diffusion models. Code is publicly available at https://github.com/KlingAIResearch/noise-awareness-guidance.

Applications · Chemistry and Drug Discovery

Lars Holdijk, Nithishwer Mouroug Anand, Michael Bronstein, Max Welling

Estimating relative free energy differences between multiple thermodynamic states lies at the core of numerous problems in computational biochemistry. Traditional estimators, such as Free Energy Perturbation and its non-equilibrium counterpart based on the Jarzynski equality, rely on defining a switching protocol between thermodynamic states and computing the free energy difference from the work performed during this process. In this work, we present a method for learning such switching protocols within the class of escorted protocols that combine deterministic and stochastic steps. For this purpose, we use Conditional Flow Matching, and introduce Conditional Density Matching (CDM) for the purpose of estimating the change in Free-Energy. We further reduce the variance in the multistate setting by coupling multiple flows between thermodynamic states into a Flow Graph, enforcing estimator consistency across different transition paths.

Applications · Neuroscience, Cognitive Science

Puria Radmard, Paul Bays, Máté Lengyel

Discovering the neural mechanisms underpinning cognition is one of the grand challenges of neuroscience. However, previous approaches for building models of recurrent neural network (RNN) dynamics that explain behaviour required iterative refinement of architectures and/or optimisation objectives, resulting in a piecemeal, and mostly heuristic, human-in-the-loop process. Here, we offer an alternative approach that automates the discovery of viable RNN mechanisms by explicitly training RNNs to reproduce behaviour, including the same characteristic errors and suboptimalities, that humans and animals produce in a cognitive task. Achieving this required two main innovations. First, as the amount of behavioural data that can be collected in experiments is often too limited to train RNNs, we use a non-parametric generative model of behavioural responses to produce surrogate data for training RNNs. Second, to capture all relevant statistical aspects of the data, rather than a limited number of hand-picked low-order moments as in previous moment-matching-based approaches, we developed a novel diffusion model-based approach for training RNNs. To showcase the potential of our approach, we chose a visual working memory task as our test-bed, as behaviour in this task is well known to produce response distributions that are patently multimodal (due to so-called swap errors). The resulting network dynamics correctly predicted previously reported qualitative features of neural data recorded in macaques. Importantly, these results were not possible to obtain with more traditional approaches, i.e., when only a limited set of behavioural signatures (rather than the full richness of behavioural response distributions) were fitted, or when RNNs were trained for task optimality (instead of reproducing behaviour). Our approach also yields novel predictions about the mechanism of swap errors, which can be readily tested in experiments. These results suggest that fitting RNNs to rich patterns of behaviour provides a powerful way to automatically discover the neural network dynamics supporting important cognitive functions.

Computer Vision · Everything Else

Liaoruxing Zhang, Xin Jin, Wenbo Yuan, ChenYu Fan, Song-Chun Zhu

This work proposes a compositional AND–OR template for art and design that encodes the part–relation–geometry organization of images in a structured and interpretable form. Within a maximum-entropy log-linear model, we define a unified consistency score as log-likelihood gain against a reference distribution and decompose it into term-level evidence, enabling an evidence-to-prescription mapping for actionable composition guidance. Learning is performed by a penalized EM-style block-pursuit with sparsity and local mutual exclusivity: object templates are learned first and reused as scene terminals to induce scene templates. A semi-supervised structural expansion, which is triggered by matching gain and structural-consistency thresholds, bootstraps new branches from unlabeled, high-quality images. Evaluations on a curated compositional dataset and AVA/AADB themes show strong agreement with expert paradigms, interpretable parse trees, and competitive performance with deep baselines while exhibiting higher alignment with human ratings. The learned templates also act as lightweight structural conditions to steer AIGC generation and layout design. Overall, the framework delivers a transferable structural prior with favorable data/parameter efficiency and a unified pathway for explainable visual assessment and generation.

General Machine Learning · Representation Learning

Junlin Han, Shengbang Tong, David Fan, Yufan Ren, Koustuv Sinha, Philip Torr, Filippos Kokkinos

Large Language Models (LLMs), despite being trained on text alone, surprisingly develop rich visual priors. These priors allow latent visual capabilities to be unlocked for vision tasks with a relatively small amount of multimodal data, and to perform symbolic visual generation tasks without ever having seen an image. Through systematic analysis, we reveal that visual priors—the implicit, emergent knowledge about the visual world acquired during language pre-training—are composed of separable perception and reasoning priors with unique scaling trends and origins. We show that an LLM's latent visual reasoning ability is predominantly developed by pre-training on reasoning-centric data (\eg, code, math, academia) and scales progressively. This reasoning prior acquired from language pre-training is transferable and universally applicable to visual reasoning. In contrast, the perception prior emerges more diffusely from broad corpora, and perception ability is more sensitive to the vision encoder and visual instruction tuning data. In parallel, text describing the visual world proves crucial, though its performance impact saturates rapidly. Leveraging these insights, we propose a data-centric recipe for pre-training vision-aware LLMs and verify it in 1T token scale pre-training. Our findings are grounded in over 100 controlled experiments consuming 500,000 GPU-hours, spanning the full MLLM construction pipeline—from LLM pre-training to visual alignment and supervised multimodal fine-tuning—across five model scales, a wide range of data categories and mixtures, and multiple adaptation setups. Along with our main findings, we also propose and investigate several hypotheses, and introduce a Multi-Level Existence Bench (MLE-Bench) to facilitate future research. Together, this work provides a new way of deliberately cultivating visual priors from language pre-training, paving the way for the next generation of multimodal LLMs. We recommend a visit to our project page (https://junlinhan.github.io/projects/lsbs/) for an interactive reading.

Social Aspects · Fairness, Equity, Justice and Safety

Yu Ying Chiu, Michael Lee, Rachel Calcott, Brandon Handoko, Paul de Font-Reaulx, Paula Rodriguez, Chen Bo Calvin Zhang, Ziwen Han, Udari Sehwag, Yash Maurya 等

As AI systems progresses, we rely more on them to make decisions with us and for us. To ensure that such decisions are aligned with human values, it is imperative for us to understand not only what decisions they make but also how they come to those decisions. Reasoning language models, which provide both final responses and (partially transparent) intermediate thinking traces, present a timely opportunity to study AI procedural reasoning. Unlike math and code problems which often have objectively correct answers, moral dilemmas are an excellent testbed for process-focused evaluation because they allow for multiple defensible conclusions. To do so, we present MoReBench: 1,000 moral scenarios, each paired with a set of rubric criteria that experts consider essential to include (or avoid) when reasoning about the scenarios. MoReBench contains over 23 thousand criteria including identifying moral considerations, weighing trade-offs, and giving actionable recommendations to cover cases on AI advising humans moral decisions as well as making moral decisions autonomously. Separately, we curate MoReBench-Theory: 150 examples to test whether AI can reason under five major frameworks in normative ethics. Our results show that scaling laws and existing benchmarks on math, code, and scientific reasoning tasks (fail to) predict models' abilities to perform moral reasoning. Models also show partiality towards specific moral frameworks (e.g., Benthamite Act Utilitarianism and Kantian Deontology), which might be side effects of popular training paradigms. Together, these benchmarks advance process-focused reasoning evaluation towards safer and more transparent AI.

Applications · Neuroscience, Cognitive Science

Lixing Niu, Jiapeng Li, Xingping Yu, Xinyi Dong, Shu Wang, Ruining Feng, Bo Wu, Ping Wei, Yisen Wang, Lifeng Fan

"Read the room", or the ability to infer others' mental states from subtle social cues, is a hallmark of human social intelligence, but remains a major challenge for current AI systems. Existing social reasoning datasets are limited in complexity, scale, and coverage of mental states, falling short of the rich causal dynamics found in real-life interactions. In this work, we introduce R$^3$-Bench, an evaluation benchmark with fine-grained annotations of belief, intent, desire, emotion, and their causal chains in complex scenarios. Furthermore, we introduce R$^3$-FDT, a large-scale training set generated through a novel automated pipeline with the same chain structure. We conduct a comprehensive evaluation of state-of-the-art (SOTA) large vision-language models (LVLMs) on R$^3$-Bench, revealing substantial deficiencies in consistent multi-step social reasoning. We also fine-tune a 7B model on R$^3$-FDT, achieving notable improvements across multiple relevant benchmarks. Our contributions are three-fold: (i) a novel benchmark with richly annotated, multi-step causal reasoning data; (ii) systematic evidence that SOTA LVLMs fall far short of human-level reasoning; (iii) a scalable training dataset that significantly enhances social reasoning performance. The datasets and code are available at: .