Temporal graph link prediction aims to predict future interactions between nodes in a graph based on their historical interactions, which are encoded in node embeddings. We observe that heterogeneity naturally appears in temporal interactions, e.g., a few node pairs can make most interaction events, and interaction events happen at varying intervals. This leads to the problems of ineffective temporal information encoding and forgetting of past interactions for a pair of nodes that interact intermittently for their link prediction. Existing methods, however, do not consider such heterogeneity in their learning process, and thus their learned temporal node embeddings are less effective, especially when predicting the links for infrequently interacting node pairs. To cope with the heterogeneity, we propose a novel framework called TAMI, which contains two effective components, namely log time encoding function (LTE) and link history aggregation (LHA). LTE better encodes the temporal information through transforming interaction intervals into more balanced ones, and LHA prevents the historical interactions for each target node pair from being forgotten. State-of-the-art temporal graph neural networks can be seamlessly and readily integrated into TAMI to improve their effectiveness. Experiment results on 13 classic datasets and three newest temporal graph benchmark (TGB) datasets show that TAMI consistently improves the link prediction performance of the underlying models in both transductive and inductive settings.

Capability evaluations play a crucial role in assessing and regulating frontier AI systems. The effectiveness of these evaluations faces a significant challenge: strategic underperformance, or "sandbagging", where models deliberately underperform during evaluation.

Combinatorial problems on graphs have attracted extensive efforts from the machine learning community over the past decade. Despite notable progress in this area under the umbrella of ML4CO, a comprehensive categorization, unified reproducibility, and transparent evaluation protocols are still lacking for the emerging and immense pool of neural CO solvers. In this paper, we establish a modular and streamlined framework benchmarking prevalent neural CO methods, dissecting their design choices via a tri-leveled "paradigm-model-learning" taxonomy to better characterize different approaches. Further, we integrate their shared features and respective strengths to form 3 unified solvers representing global prediction (GP), local construction (LC), and adaptive expansion (AE) mannered neural solvers. We also collate a total of 65 datasets for 7 mainstream CO problems (including both edge-oriented tasks: TSP, ATSP, CVRP, as well as node-oriented: MIS, MCl, MVC, MCut) across scales to facilitate more comparable results among literature. Extensive experiments upon our benchmark reveal a fair and exact performance exhibition indicative of the raw contribution of the learning components in each method, rethinking and insisting that pre-and post-inference heuristic tricks are not supposed to compensate for sub-par capability of the data-driven counterparts. Under this unified benchmark, an up-to-date replication of typical ML4CO methods is maintained, hoping to provide convenient reference and insightful guidelines for both engineering development and academic exploration of the ML4CO community in the future.

Searching through chemical space is an exceptionally challenging problem because the number of possible molecules grows combinatorially with the number of atoms. Large, autoregressive models trained on databases of chemical compounds have yielded powerful generators, but we still lack robust strategies for generating molecules with desired properties. This molecular search problem closely resembles the "alignment" problem for large language models, though for many chemical tasks we have a specific and easily evaluable reward function. Here, we introduce an algorithm called energy rank alignment (ERA) that leverages an explicit reward function to produce a gradient-based objective that we use to optimize autoregressive policies. We show theoretically that this algorithm is closely related to proximal policy optimization (PPO) and direct preference optimization (DPO), but has a minimizer that converges to an ideal Gibbs-Boltzmann distribution with the reward playing the role of an energy function. Furthermore, this algorithm is highly scalable, does not require reinforcement learning, and performs well relative to DPO when the number of preference observations per pairing is small. We deploy this approach to align molecular transformers and protein language models to generate molecules and protein sequences, respectively, with externally specified properties and find that it does so robustly, searching through diverse parts of chemical space.

The application of machine learning (ML) to electroencephalography (EEG) has great potential to advance both neuroscientific research and clinical applications. However, the generalisability and robustness of EEG-based ML models often hinge on the amount and diversity of training data. It is common practice to split EEG recordings into small segments, thereby increasing the number of samples substantially compared to the number of individual recordings or participants. We conceptualise this as a multi-level data generation process and investigate the scaling behaviour of model performance with respect to the overall sample size and the participant diversity through large-scale empirical studies. We then use the same framework to investigate the effectiveness of different ML strategies designed to address limited data problems: data augmentations and self-supervised learning. Our findings show that model performance scaling can be severely constrained by participant distribution shifts and provide actionable guidance for data collection and ML research. The code for our experiments is publicly available online.1

Point Cloud Few-Shot Semantic Segmentation (PC-FSS) aims to segment unknown categories in query samples using only a small number of annotated support samples. However, scene complexity and insufficient representation of local geometric structures pose significant challenges to PC-FSS. To address these issues, we propose a novel pre-training-free Visual Introspective Prototype Segmentation network (VIP-Seg). Specifically, we design a Visual Introspective Prototype (VIP) module that employs a multi-step reasoning approach to tackle intra-class diversity and domain gaps between support and query sets. The VIP module consists of a Prototype Enhancement Module (PEM) and a Prototype Difference Module (PDM), which work alternately to progressively refine prototypes. The PEM enhances prototype discriminability and reduces intra-class diversity, while the PDM learns common representations from the differences between query and support features, effectively eliminating semantic inconsistencies caused by domain gaps. To further reduce intra-class diversity and enhance point discriminative ability, we propose a Dynamic Power Convolution (DyPowerConv) that leverages learnable power functions to effectively capture local geometric structures and detailed features of point clouds. Extensive experiments on S3DIS and ScanNet demonstrate that our proposed VIP-Seg significantly outperforms current state-of-the-art methods, proving its effectiveness in PC-FSS tasks.

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We introduce a novel method for low-rank personalization of a generic model for head avatar generation. Prior work proposes generic models that achieve highquality face animation by leveraging large-scale datasets of multiple identities. However, such generic models usually fail to synthesize unique identity-specific details, since they learn a general domain prior. To adapt to specific subjects, we find that it is still challenging to capture high-frequency facial details via popular solutions like low-rank adaptation (LoRA). This motivates us to propose a specific architecture, a Register Module, that enhances the performance of LoRA, while requiring only a small number of parameters to adapt to an unseen identity. Our module is applied to intermediate features of a pre-trained model, storing and re-purposing information in a learnable 3D feature space. To demonstrate the efficacy of our personalization method, we collect a dataset of talking videos of individuals with distinctive facial details, such as wrinkles and tattoos.

Existing 2D defense approaches mainly focus on adding perturbations to single image to resist malicious image editing. However, there remain two limitations when applied directly to 3D scenes: (1) These methods fail to reflect 3D spatial correlations, thus protecting ineffectively under multiple viewpoints.

Large Language Models (LLMs) are increasingly adopted in high-stakes scenarios, yet their safety mechanisms often remain fragile. Simple jailbreak prompts or even benign fine-tuning can bypass internal safeguards, underscoring the need to understand the failure modes of current safety strategies. Recent findings suggest that vulnerabilities emerge when alignment is confined to only the initial output tokens. To address this, we introduce the notion of safety depth, a designated output position where the model refuses to generate harmful content. While deeper alignment appears promising, identifying the optimal safety depth remains an open and underexplored challenge.