Daily Papers

This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does not require computationally expensive higher-order representations in intermediate layers while it still achieves competitive or better performance. In addition, whereas existing methods are limited to equivariance on 3 dimensional spaces, our model is easily scaled to higher-dimensional spaces. We demonstrate the effectiveness of our method on dynamical systems modelling, representation learning in graph autoencoders and predicting molecular properties.

We introduce Clifford Group Equivariant Simplicial Message Passing Networks, a method for steerable E(n)-equivariant message passing on simplicial complexes. Our method integrates the expressivity of Clifford group-equivariant layers with simplicial message passing, which is topologically more intricate than regular graph message passing. Clifford algebras include higher-order objects such as bivectors and trivectors, which express geometric features (e.g., areas, volumes) derived from vectors. Using this knowledge, we represent simplex features through geometric products of their vertices. To achieve efficient simplicial message passing, we share the parameters of the message network across different dimensions. Additionally, we restrict the final message to an aggregation of the incoming messages from different dimensions, leading to what we term shared simplicial message passing. Experimental results show that our method is able to outperform both equivariant and simplicial graph neural networks on a variety of geometric tasks.

Topological Neural Networks (TNNs) incorporate higher-order relational information beyond pairwise interactions, enabling richer representations than Graph Neural Networks (GNNs). Concurrently, topological descriptors based on persistent homology (PH) are being increasingly employed to augment the GNNs. We investigate the benefits of integrating these two paradigms. Specifically, we introduce TopNets as a broad framework that subsumes and unifies various methods in the intersection of GNNs/TNNs and PH such as (generalizations of) RePHINE and TOGL. TopNets can also be readily adapted to handle (symmetries in) geometric complexes, extending the scope of TNNs and PH to spatial settings. Theoretically, we show that PH descriptors can provably enhance the expressivity of simplicial message-passing networks. Empirically, (continuous and E(n)-equivariant extensions of) TopNets achieve strong performance across diverse tasks, including antibody design, molecular dynamics simulation, and drug property prediction.

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and learns the inverse map using an E(n)-Equivariant Graph Neural Network (EGNN). The induced point cloud-structured latent space is well-suited to apply existing 3D molecular generative models. This approach simplifies the graph generation problem - without relying on molecular fragments nor autoregressive decoding - into a point cloud generation problem followed by node and edge classification tasks. Further, we propose a novel similarity-constrained optimization scheme for 3D diffusion models based on inpainting and guidance. As a concrete implementation of our framework, we develop EDM-SyCo based on the E(3) Equivariant Diffusion Model (EDM). EDM-SyCo achieves state-of-the-art performance in distribution learning of molecular graphs, outperforming the best non-autoregressive methods by more than 30% on ZINC250K and 16% on the large-scale GuacaMol dataset while improving conditional generation by up to 3.9 times.

Simulating Professions (SP) enables Large Language Models (LLMs) to emulate professional roles. However, comprehensive psychological and ethical evaluation in these contexts remains lacking. This paper introduces EMNLP, an Educator-role Moral and Normative LLMs Profiling framework for personality profiling, moral development stage measurement, and ethical risk under soft prompt injection. EMNLP extends existing scales and constructs 88 teacher-specific moral dilemmas, enabling profession-oriented comparison with human teachers. A targeted soft prompt injection set evaluates compliance and vulnerability in teacher SP. Experiments on 12 LLMs show teacher-role LLMs exhibit more idealized and polarized personalities than human teachers, excel in abstract moral reasoning, but struggle with emotionally complex situations. Models with stronger reasoning are more vulnerable to harmful prompt injection, revealing a paradox between capability and safety. The model temperature and other hyperparameters have limited influence except in some risk behaviors. This paper presents the first benchmark to assess ethical and psychological alignment of teacher-role LLMs for educational AI. Resources are available at https://e-m-n-l-p.github.io/.

Post-training is essential for adapting Large Language Models (LLMs) to real-world applications. Deploying post-trained models faces significant challenges due to substantial memory overhead and noticeable inference latency. Existing work has identified significant redundancies in LLMs and proposed efficient architectures, namely intra-layer KV sharing and cross-layer KV sharing. However, intra-layer KV sharing still results in high inference costs, while cross-layer KV sharing leads to significant performance degradation. As a result, both methods remain suboptimal for post-training pre-trained LLMs. In this paper, we identify that the Softmax operation is a primary bottleneck for LLM inference and discover that it is actually highly redundant during post-training. We propose Softmax Unification in Attention (UniAttn), a novel post-training method that unifies Softmax activations across transformer blocks to reduce LLM inference costs. Additionally, UniAttn adopts a linear projection to compensate for the errors induced by Softmax unification. Experiments show that UniAttn matches the performance of standard post-training while significantly reducing inference costs, outperforming existing efficient architectures during post-training. Our code will be available at https://github.com/Bostoncake/UniAttn.

The widespread and rapid adoption of AI-generated content, created by models such as Generative Adversarial Networks (GANs) and Diffusion Models, has revolutionized the digital media landscape by allowing efficient and creative content generation. However, these models also blur the difference between real images and AI-generated synthetic images, raising concerns regarding content authenticity and integrity. While many existing solutions to detect fake images focus solely on classification and higher-resolution images, they often lack transparency in their decision-making, making it difficult for users to understand why an image is classified as fake. In this paper, we present VERITAS, a comprehensive framework that not only accurately detects whether a small (32x32) image is AI-generated but also explains why it was classified that way through artifact localization and semantic reasoning. VERITAS produces human-readable explanations that describe key artifacts in synthetic images. We show that this architecture offers clear explanations of the basis of zero-shot synthetic image detection tasks. Code and relevant prompts can be found at https://github.com/V-i-g-n-e-s-h-N/VERITAS .

This paper revisits the implementation of Load-balancing Loss (LBL) when training Mixture-of-Experts (MoEs) models. Specifically, LBL for MoEs is defined as N_E sum_{i=1}^{N_E} f_i p_i, where N_E is the total number of experts, f_i represents the frequency of expert i being selected, and p_i denotes the average gating score of the expert i. Existing MoE training frameworks usually employ the parallel training strategy so that f_i and the LBL are calculated within a micro-batch and then averaged across parallel groups. In essence, a micro-batch for training billion-scale LLMs normally contains very few sequences. So, the micro-batch LBL is almost at the sequence level, and the router is pushed to distribute the token evenly within each sequence. Under this strict constraint, even tokens from a domain-specific sequence (e.g., code) are uniformly routed to all experts, thereby inhibiting expert specialization. In this work, we propose calculating LBL using a global-batch to loose this constraint. Because a global-batch contains much more diverse sequences than a micro-batch, which will encourage load balance at the corpus level. Specifically, we introduce an extra communication step to synchronize f_i across micro-batches and then use it to calculate the LBL. Through experiments on training MoEs-based LLMs (up to 42.8B total parameters and 400B tokens), we surprisingly find that the global-batch LBL strategy yields excellent performance gains in both pre-training perplexity and downstream tasks. Our analysis reveals that the global-batch LBL also greatly improves the domain specialization of MoE experts.

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art results on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being local, global or relative. The prior GTs are constrained to small graphs with a few hundred nodes, here we propose the first architecture with a complexity linear in the number of nodes and edges O(N+E) by decoupling the local real-edge aggregation from the fully-connected Transformer. We argue that this decoupling does not negatively affect the expressivity, with our architecture being a universal function approximator on graphs. Our GPS recipe consists of choosing 3 main ingredients: (i) positional/structural encoding, (ii) local message-passing mechanism, and (iii) global attention mechanism. We provide a modular framework GraphGPS that supports multiple types of encodings and that provides efficiency and scalability both in small and large graphs. We test our architecture on 16 benchmarks and show highly competitive results in all of them, show-casing the empirical benefits gained by the modularity and the combination of different strategies.

Large language model (LLM) agents have shown impressive reasoning capabilities in interactive decision-making tasks. These agents interact with environment through intermediate interfaces, such as predefined action spaces and interaction rules, which mediate the perception and action. However, mismatches often happen between the internal expectations of the agent regarding the influence of its issued actions and the actual state transitions in the environment, a phenomenon referred to as agent-environment misalignment. While prior work has invested substantially in improving agent strategies and environment design, the critical role of the interface still remains underexplored. In this work, we empirically demonstrate that agent-environment misalignment poses a significant bottleneck to agent performance. To mitigate this issue, we propose ALIGN, an Auto-Aligned Interface Generation framework that alleviates the misalignment by enriching the interface. Specifically, the ALIGN-generated interface enhances both the static information of the environment and the step-wise observations returned to the agent. Implemented as a lightweight wrapper, this interface achieves the alignment without modifying either the agent logic or the environment code. Experiments across multiple domains including embodied tasks, web navigation and tool-use, show consistent performance improvements, with up to a 45.67\% success rate improvement observed in ALFWorld. Meanwhile, ALIGN-generated interface can generalize across different agent architectures and LLM backbones without interface regeneration. Code and experimental results are available at https://github.com/THUNLP-MT/ALIGN.

Tidal disruption events (TDEs), characterized by their luminous transients and high-velocity outflows, have emerged as plausible sources of high-energy neutrinos contributing to the diffuse neutrino. In this study, we calculate the contribution of TDEs to the diffuse neutrino by employing the outflow-cloud model within the TDE framework. Our analysis indicates that the contribution of TDEs becomes negligible when the redshift Z exceeds 2. Employing a set of fiducial values, which includes outflow energy E_{rm kin}=10^{51} erg, a proton spectrum cutoff energy E_{rm p,max}=100 PeV, a volume TDE rate N=8 times 10^{-7} rm Mpc^{-3} year^{-1}, covering fraction of clouds C_V=0.1, energy conversion efficiency in the shock eta =0.1, and a proton spectrum index Gamma=-1.7, we find that TDEs can account for approximately 80\% of the contribution at energies around 0.3 PeV. Additionally, TDEs still contribute around 18\% to the IceCube data below 0.1 PeV and the total contribution is sim 24^{+2}_{-15}%. In addition, we also discuss the potential influence of various parameter values on the results in detail. With the IceCube data, we impose constraints on the combination of the physical parameters, i.e., C_{f}=NE_{rm kin}C_{rm v}eta. Future observations or theoretical considerations would fix some physical parameters, which will help to constrain some individual parameters of TDEs.

We investigate the potential of GPT-4~gpt4 to perform Neural Architecture Search (NAS) -- the task of designing effective neural architectures. Our proposed approach, GPT-4 Enhanced Neural archItectUre Search (GENIUS), leverages the generative capabilities of GPT-4 as a black-box optimiser to quickly navigate the architecture search space, pinpoint promising candidates, and iteratively refine these candidates to improve performance. We assess GENIUS across several benchmarks, comparing it with existing state-of-the-art NAS techniques to illustrate its effectiveness. Rather than targeting state-of-the-art performance, our objective is to highlight GPT-4's potential to assist research on a challenging technical problem through a simple prompting scheme that requires relatively limited domain expertiseCode available at \href{https://github.com/mingkai-zheng/GENIUS{https://github.com/mingkai-zheng/GENIUS}.}. More broadly, we believe our preliminary results point to future research that harnesses general purpose language models for diverse optimisation tasks. We also highlight important limitations to our study, and note implications for AI safety.

Multimodal large language models (MLLMs) have revolutionized cross-modal understanding but continue to struggle with hallucinations - fabricated content contradicting visual inputs. Existing hallucination mitigation methods either incur prohibitive computational costs or introduce distribution mismatches between training data and model outputs. We identify a critical insight: hallucinations predominantly emerge at the early stages of text generation and propagate through subsequent outputs. To address this, we propose **SENTINEL** (**S**entence-level **E**arly i**N**tervention **T**hrough **IN**-domain pr**E**ference **L**earning), a framework that eliminates dependency on human annotations. Specifically, we first bootstrap high-quality in-domain preference pairs by iteratively sampling model outputs, validating object existence through cross-checking with two open-vocabulary detectors, and classifying sentences into hallucinated/non-hallucinated categories. Subsequently, we use context-coherent positive samples and hallucinated negative samples to build context-aware preference data iteratively. Finally, we train models using a context-aware preference loss (C-DPO) that emphasizes discriminative learning at the sentence level where hallucinations initially manifest. Experimental results show that SENTINEL can reduce hallucinations by over 90\% compared to the original model and outperforms the previous state-of-the-art method on both hallucination benchmarks and general capabilities benchmarks, demonstrating its superiority and generalization ability. The models, datasets, and code are available at https://github.com/pspdada/SENTINEL.

Existing Video Corpus Moment Retrieval (VCMR) is limited to coarse-grained understanding, which hinders precise video moment localization when given fine-grained queries. In this paper, we propose a more challenging fine-grained VCMR benchmark requiring methods to localize the best-matched moment from the corpus with other partially matched candidates. To improve the dataset construction efficiency and guarantee high-quality data annotations, we propose VERIFIED, an automatic VidEo-text annotation pipeline to generate captions with RelIable FInE-grained statics and Dynamics. Specifically, we resort to large language models (LLM) and large multimodal models (LMM) with our proposed Statics and Dynamics Enhanced Captioning modules to generate diverse fine-grained captions for each video. To filter out the inaccurate annotations caused by the LLM hallucination, we propose a Fine-Granularity Aware Noise Evaluator where we fine-tune a video foundation model with disturbed hard-negatives augmented contrastive and matching losses. With VERIFIED, we construct a more challenging fine-grained VCMR benchmark containing Charades-FIG, DiDeMo-FIG, and ActivityNet-FIG which demonstrate a high level of annotation quality. We evaluate several state-of-the-art VCMR models on the proposed dataset, revealing that there is still significant scope for fine-grained video understanding in VCMR. Code and Datasets are in https://github.com/hlchen23/VERIFIED{https://github.com/hlchen23/VERIFIED}.