56 accepted papers
Large language models (LLMs) exhibit remarkable mathematical reasoning abilities through supervised fine-tuning (SFT) or reinforcement learning with verifiable rewards (RLVR). However, adapting them to scientific domains like molecular optimization is challenging: its datasets provide only reference…
In this work, we propose K-Flow, a novel generative learning paradigm that flows along the $K$-amplitude domain, where $K$ is a scaling parameter that organizes projected coefficients (frequency bands), and amplitude refers to the norm of such coefficients. We instantiate K-Flow with three concrete…
Large Reasoning Models (LRMs) excel at complex reasoning but suffer from inefficient reasoning, like overthinking and overshoot. These issues stem from excessive or misdirected reasoning triggered by the model's "doubt", manifested as self-validation and exploratory extension, increasing computation…
High-quality 3D avatar modeling faces a critical trade-off between fidelity and generalization. On the one hand, multi-view studio data enables high-fidelity modeling of humans with precise control over expressions and poses, but it struggles to generalize to real-world data due to limited scale and
Multimodal Large Language Models (MLLMs) remain far from human-level performance in multi-view spatial reasoning, where models must establish object correspondences across view and infer coherent scene semantics. We analyze this limitation through the Transformation-Driven Visual Reasoning (TVR) tas
While understanding the knowledge boundaries of LLMs is crucial to prevent hallucination, research on the knowledge boundaries of LLMs has predominantly focused on English. In this work, we present the first study to analyze how LLMs recognize knowledge boundaries across different languages by probi…
Molecule-and-text cross-modal representation learning has emerged as a promising direction for enhancing the quality of molecular representation, thereby improving performance in various scientific fields. However, most approaches employ a global alignment approach to learn the knowledge from differ…
Research ideation is crucial for scientific progress, but the exponential increase in scientific literature makes it challenging to stay updated and identify impactful directions. Recent developments in large language models(LLMs) offer a promising avenue to automate this process. However, existing
Accurate Subseasonal-to-Seasonal (S2S) climate forecasting is pivotal for decision-making including agriculture planning and disaster preparedness but is known to be challenging due to its chaotic nature. Although recent data-driven models have shown promising results, their performance is limited b…
This paper introduces a Dual Evaluation Framework to comprehensively assess the multilingual capabilities of LLMs. By decomposing the evaluation along the dimensions of linguistic medium and cultural context, this framework enables a nuanced analysis of LLMs’ ability to process questions within both…
Many challenging reasoning tasks require not just rapid, intuitive responses, but a more deliberate, multi-step approach. Recent progress in large language models (LLMs) highlights an important shift from the “System 1” way of quick reactions to the “System 2” style of reflection-and-correction prob…
Recent advancements in reinforcement learning (RL) have enhanced the reasoning abilities of large language models (LLMs), yet the impact on multimodal LLMs (MLLMs) is limited. Particularly in vision-intensive tasks like geometric reasoning, MLLMs hallucinate frequently, leading to inaccurate reasoni
Circuit discovery has recently attracted attention as a potential research direction to explain the non-trivial behaviors of language models. It aims to find the computational subgraphs, also known as circuits, within the model that are responsible for solving specific tasks. However, most existing…
Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we i…
Photorealistic 3D head avatar reconstruction faces critical challenges in modeling dynamic face-hair interactions and achieving cross-identity generalization, particularly during expressions and head movements. We present LUCAS, a novel Universal Prior Model (UPM) for codec avatar modeling that dise…
Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs) effectively enforce $\mathrm{E}(3)$-equivariance, but they often fail in leveraging extensive broader information. While…
Metal-Organic Frameworks (MOFs) have attracted considerable attention due to their unique properties including high surface area and tunable porosity, and promising applications in catalysis, gas storage, and drug delivery. Structure prediction for MOFs is a challenging task, as these frameworks are…
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. However, existing methods are limited to modeling the molecular energy states from classical mechanics. This limitation resu…
To enhance the generalization ability of graph neural networks (GNNs) in learning and simulation physical dynamics, a series of equivariant GNNs have been developed to incorporate the symmetric inductive bias. However, the existing methods do not take into account the non-stationarity nature of phys…
Reasoning-based large language models have excelled in mathematics and programming, yet their potential in knowledge-intensive medical question answering remains underexplored and insufficiently validated in clinical contexts. To bridge this gap, we introduce ReasonMed , the largest medical reasonin
Recent multimodal embedding approaches leveraging multimodal large language models (MLLMs) fine-tuned with contrastive learning (CL) have shown promising results, yet the underlying reasons behind their superiority remain underexplored. This work argues that a crucial advantage of MLLM-based approac…
Over time, a growing wave of large language models from various series has been introduced to the community. Researchers are striving to maximize the performance of language models with constrained parameter sizes. However, from a microscopic perspective, there has been limited research on how to be…
Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness---that is, the universal approximation property over the space of equivariant functions---the network must effectively capture the intricate multi-body interactions amo…
This paper presents a novel motion-tolerant heart sound (HS) detection approach using a millimeter-wave (mmWave) Frequency-Modulated Continuous Wave (FMCW) radar sensor. Recent works demonstrate, in ideal stationary scenarios, radar-based HS detection from chest surface vibrations due to sound press…
Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties.…
Graph Neural Networks (GNNs) with equivariant properties have emerged as powerful tools for modeling complex dynamics of multi-object physical systems. However, their generalization ability is limited by the inadequate consideration of physical inductive biases: (1) Existing studies overlook the con…
Vision-based shape estimation is promising to enhance applications of soft robots due to its versatility, cost-effectiveness, and simple calibration. However, most prevailing vision-based shape estimation approaches are inappropriate for soft robots with complex 3-D structures mainly because of self
A natural way to design a negotiation dialogue system is via self-play RL: train an agent that learns to maximize its performance by interacting with a simulated user that has been designed to imitate human-human dialogue data. Although this procedure has been adopted in prior work, we find that it…
Pseudo labeling (PL) is a wide-applied strategy to enlarge the labeled dataset by self-annotating the potential samples during the training process. Several works have shown that it can improve the graph learning model performance in general. However, we notice that the incorrect labels can be fatal…
AI-aided drug discovery (AIDD) is gaining popularity due to its potential to make the search for new pharmaceuticals faster, less expensive, and more effective. Despite its extensive use in numerous fields (e.g., ADMET prediction, virtual screening), little research has been conducted on the out-of-…
Pretraining molecular representation models without labels is fundamental to various applications. Conventional methods mainly process 2D molecular graphs and focus solely on 2D tasks, making their pretrained models incapable of characterizing 3D geometry and thus defective for downstream 3D tasks.…
Learning to represent and simulate the dynamics of physical systems is a crucial yet challenging task. Existing equivariant Graph Neural Network (GNN) based methods have encapsulated the symmetry of physics, \emph{e.g.}, translations, rotations, etc, leading to better generalization ability. Neverth…
Non-Pharmaceutical Interventions (NPIs), such as social gathering restrictions, have shown effectiveness to slow the transmission of COVID-19 by reducing the contact of people. To support policy-makers, multiple studies have first modelled human mobility via macro indicators (e.g., average daily tra…
Remote vibrometry using wireless signals is a recently introduced novel technique with a wide range of applications such as remote microphones and structural health monitoring. These use cases require high sensitivity and coherence in the sensing system. In this context, radar is a suitable all-weat…
Valuation problems, such as feature interpretation, data valuation and model valuation for ensembles, become increasingly more important in many machine learning applications. Such problems are commonly solved by well-known game-theoretic criteria, such as Shapley value or Banzhaf value. In this wor…
Equivariant Graph neural Networks (EGNs) are powerful in characterizing the dynamics of multi-body physical systems. Existing EGNs conduct flat message passing, which, yet, is unable to capture the spatial/dynamical hierarchy for complex systems particularly, limiting substructure discovery and glob…
Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and commonly geometrically-constrained. Current methods, particular…
Recently, the pretrain-finetuning paradigm has attracted tons of attention in graph learning community due to its power of alleviating the lack of labels problem in many real-world applications. Current studies use existing techniques, such as weight constraint, representation constraint, which are…
Transferability estimation has been an essential tool in selecting a pre-trained model and the layers in it for transfer learning, to transfer, so as to maximize the performance on a target task and prevent negative transfer. Existing estimation algorithms either require intensive training on target…
Graph Neural Networks (GNNs) have achieved remarkable performance on graph-based tasks. The key idea for GNNs is to obtain informative representation through aggregating information from local neighborhoods. However, it remains an open question whether the neighborhood information is adequately aggr…
The ability to synthesize long-term human motion sequences in real-world scenes can facilitate numerous applications. Previous approaches for scene-aware motion synthesis are constrained by pre-defined target objects or positions and thus limit the diversity of human-scene interactions for synthesiz…
Recent studies imply that deep neural networks are vulnerable to adversarial examples, i.e., inputs with a slight but intentional perturbation are incorrectly classified by the network. Such vulnerability makes it risky for some security-related applications (e.g., semantic segmentation in autonomou…
Given the input graph and its label/property, several key problems of graph learning, such as finding interpretable subgraphs, graph denoising and graph compression, can be attributed to the fundamental problem of recognizing a subgraph of the original one. This subgraph shall be as informative…
Graph Neural Networks (GNNs) draw their strength from explicitly modeling the topological information of structured data. However, existing GNNs suffer from limited capability in capturing the hierarchical graph representation which plays an important role in graph classification. In this paper, we…
In adversarial training (AT), the main focus has been the objective and optimizer while the model has been less studied, so that the models being used are still those classic ones in standard training (ST). Classic network architectures (NAs) are generally worse than searched NA in ST, which should…
Graph Convolutional Networks (GCNs) are promising deep learning approaches in learning representations for graph-structured data. Despite the proliferation of such methods, it is well known that they are vulnerable to carefully crafted adversarial attacks on the graph structure. In this paper, we fi…
Recently, the teacher-student knowledge distillation framework has demonstrated its potential in training Graph Neural Networks (GNNs). However, due to the difficulty of training over-parameterized GNN models, one may not easily obtain a satisfactory teacher model for distillation. Furthermore, the…
Deep multimodal fusion by using multiple sources of data for classification or regression has exhibited a clear advantage over the unimodal counterpart on various applications. Yet, current methods including aggregation-based and alignment-based fusion are still inadequate in balancing the trade-off…
Graph Neural Networks (GNN) and Variational Autoencoders (VAEs) have been widely used in modeling and generating graphs with latent factors. However there is no clear explanation of what these latent factors are and why they perform well. In this work, we present Dirichlet Graph Variational Autoenco…
Over-fitting and over-smoothing are two main obstacles of developing deep Graph Convolutional Networks (GCNs) for node classification. In particular, over-fitting weakens the generalization ability on small dataset, while over-smoothing impedes model training by isolating output representations from…
How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation learning. Nevertheless, two issues impede the usage of GNNs in…
Though much progress has been achieved in single-image 3D human recovery, estimating 3D model for in-the-wild images remains a formidable challenge. The reason lies in the fact that obtaining high-quality 3D annotations for in-the-wild images is an extremely hard task that consumes enormous amount o…
Most state-of-the-art action localization systems process each action proposal individually, without explicitly exploiting their relations during learning. However, the relations between proposals actually play an important role in action localization, since a meaningful action always consists of mu…
Unsupervised domain adaptation (UDA) transfers knowledge from a label-rich source domain to a fully-unlabeled target domain. To tackle this task, recent approaches resort to discriminative domain transfer in virtue of pseudo-labels to enforce the class-level distribution alignment across the source…
Graph Convolutional Networks (GCNs) have become a crucial tool on learning representations of graph vertices. The main challenge of adapting GCNs on large-scale graphs is the scalability issue that it incurs heavy cost both in computation and memory due to the uncontrollable neighborhood expansion a…
Face recognition achieves exceptional success thanks to the emergence of deep learning. However, many contemporary face recognition models still perform relatively poor in processing profile faces compared to frontal faces. A key reason is that the number of frontal and profile training faces are hi…