53 accepted papers
Diffusion language models theoretically allow for efficient parallel generation but are practically hindered by the "factorization barrier": the assumption that simultaneously predicted tokens are independent. This limitation forces a trade-off: models must either sacrifice speed by resolving depend…
Model merging combines knowledge from separately fine-tuned models, yet success factors remain poorly understood. While recent work treats mergeability as an intrinsic property, we show with an architecture-agnostic framework that it fundamentally depends on both the merging method and the partner t…
Multi-objective combinatorial optimization seeks Pareto-optimal solutions over exponentially large discrete spaces, yet existing methods sacrifice generality, scalability, or theoretical guarantees. We reformulate it as an online learning problem over a decomposed decision space, solving position-wi…
As large language models (LLMs) increasingly power conversational agents, understanding how they model users' emotional states is critical for ethical deployment. Inspired by emotion wheels, i.e., a psychological framework that argues emotions organize hierarchically, we analyze probabilistic depend…
Large Language Models (LLMs) demonstrate impressive mathematical reasoning abilities, but their solutions frequently contain errors that cannot be automatically verified. Formal theorem proving systems such as Lean 4 offer automated verification with complete accuracy, motivating recent efforts to b…
Evaluating LLM agents for scientific tasks has focused on token costs while ignoring tool-use costs like simulation time and experimental resources. As a result, metrics like pass@k become impractical under realistic budget constraints. To address this gap, we introduce SimulCost, the first benchmar…
The Platonic Representation Hypothesis posits that learned representations from models trained on different modalities converge to a shared latent structure of the world. However, this hypothesis has largely been examined in vision and language, and it remains unclear whether time series participate…
Global weather forecasting has recently been revolutionized by AI, outperforming traditional physics-based ensembles. However, these state-of-the-art (SOTA) models rely on massive computational resources and increasingly specialized architectures, creating a high barrier to entry. In this work, we d…
Foundation models for weather science are pre-trained on vast amounts of structured numerical data and outperform traditional weather forecasting systems. However, these models lack language-based reasoning capabilities, limiting their utility in interactive scientific workflows. Large language mode…
Large Language Models (LLMs) demonstrate promising capabilities in solving scientific problems but often suffer from the issue of hallucination. While integrating LLMs with tools can mitigate this issue, models fine-tuned on tool usage become overreliant on them and incur unnecessary costs. Insp…
Existing symmetry discovery methods predominantly focus on global transformations across the entire system or space, but they fail to consider the symmetries in local neighborhoods. This may result in the reported symmetry group being a misrepresentation of the true symmetry. In this paper, we forma…
Large Language Models (LLMs) have gained popularity in time series forecasting, but their potential for anomaly detection remains largely unexplored. Our study investigates whether LLMs can understand and detect anomalies in time series data, focusing on zero-shot and few-shot scenarios. Inspired by…
The use of Large Language Models (LLMs) in climate science has recently gained significant attention. However, a critical issue remains: the lack of a comprehensive evaluation framework capable of assessing the quality and scientific validity of model outputs. To address this issue, we develop *Clim…
Conformal prediction has been explored as a general and efficient way to provide uncertainty quantification for time series. However, current methods struggle to handle time series data with change points — sudden shifts in the underlying data-generating process. In this paper, we propose a novel Co…
Many important phenomena in scientific fields like climate, neuroscience, and epidemiology are naturally represented as spatiotemporal gridded data with complex interactions. Inferring causal relationships from these data is a challenging problem compounded by the high dimensionality of such data a…
Diffusion models are a powerful tool for probabilistic forecasting, yet most applications in high-dimensional complex systems predict future states individually. This approach struggles to model complex temporal dependencies and fails to explicitly account for the progressive growth of uncertainty i…
Current generative models for drug discovery primarily use molecular docking as an oracle to guide the generation of active compounds. However, such models are often not useful in practice because even compounds with high docking scores do not consistently show real-world experimental activity. More…
Neural network minima are often connected by curves along which train and test loss remain nearly constant, a phenomenon known as mode connectivity. While this property has enabled applications such as model merging and fine-tuning, its theoretical explanation remains unclear. We propose a new appro…
Accurate uncertainty measurement is a key step in building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification framework popular for its ease of implementation, finite-sample coverage guarantees, and generality for underlying predictio…
Discovering causal relationships from time series data is significant in fields such as finance, climate science, and neuroscience. However, contemporary techniques rely on the simplifying assumption that data originates from the same causal model, while in practice, data is heterogeneous and can st…
In many neural networks, different values of the parameters may result in the same loss value. Parameter space symmetries are loss-invariant transformations that change the model parameters. Teleportation applies such transformations to accelerate optimization. However, the exact mechanism behind th…
Equivariant neural networks require explicit knowledge of the symmetry group. Automatic symmetry discovery methods aim to relax this constraint and learn invariance and equivariance from data. However, existing symmetry discovery methods are limited to simple linear symmetries and cannot handle the…
We address the problem of learning Granger causality from asynchronous, interdependent, multi-type event sequences. In particular, we are interested in discovering instance-level causal structures in an unsupervised manner. Instance-level causality identifies causal relationships among individual ev…
RL-based techniques can be employed to search for prompts that, when fed into a target language model, maximize a set of user-specified reward functions. However, in many target applications, the natural reward functions are in tension with one another – for example, content preservation vs. style m…
Multi-fidelity surrogate modeling aims to learn an accurate surrogate at the highest fidelity level by combining data from multiple sources. Traditional methods relying on Gaussian processes can hardly scale to high-dimensional data. Deep learning approaches utilize neural network based encoders and…
Graph transformers have recently received significant attention in graph learning, partly due to their ability to capture more global interaction via self-attention. Nevertheless, while higher-order graph neural networks have been reasonably well studied, the exploration of extending graph transform…
Data-driven deep learning models are transforming global weather forecasting. It is an open question if this success can extend to climate modeling, where the complexity of the data and long inference rollouts pose significant challenges. Here, we present the first conditional generative model that…
Despite the advancements in learning governing differential equations from observations of dynamical systems, data-driven methods are often unaware of fundamental physical laws, such as frame invariance. As a result, these algorithms may search an unnecessarily large space and discover less accurate…
Learning continuous-time point processes is essential to many discrete event forecasting tasks. However, integration poses a major challenge, particularly for spatiotemporal point processes (STPPs), as it involves calculating the likelihood through triple integrals over space and time. Existing meth…
Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of hi…
While diffusion models can successfully generate data and make predictions, they are predominantly designed for static images. We propose an approach for training diffusion models for dynamics forecasting that leverages the temporal dynamics encoded in the data, directly coupling it with the diffusi…
To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multipl…
Despite the success of equivariant neural networks in scientific applications, they require knowing the symmetry group a priori. However, it may be difficult to know which symmetry to use as an inductive bias in practice. Enforcing the wrong symmetry could even hurt the performance. In this paper, w…
Temporal distributional shifts, with underlying dynamics changing over time, frequently occur in real-world time series and pose a fundamental challenge for deep neural networks (DNNs). In this paper, we propose a novel deep sequence model based on the Koopman theory for time series forecasting: Koo…
Graph Transformer (GT) recently has emerged as a new paradigm of graph learning algorithms, outperforming the previously popular Message Passing Neural Network (MPNN) on multiple benchmarks. Previous work shows that with proper position embedding, GT can approximate MPNN arbitrarily well, implying t…
Empirical studies of the loss landscape of deep networks have revealed that many local minima are connected through low-loss valleys. Yet, little is known about the theoretical origin of such valleys. We present a general framework for finding continuous symmetries in the parameter space, which carv…
Incorporating symmetry as an inductive bias into neural network architecture has led to improvements in generalization, data efficiency, and physical consistency in dynamics modeling. Methods such as CNNs or equivariant neural networks use weight tying to enforce symmetries such as shift invariance…
Generation of drug-like molecules with high binding affinity to target proteins remains a difficult and resource-intensive task in drug discovery. Existing approaches primarily employ reinforcement learning, Markov sampling, or deep generative models guided by Gaussian processes, which can be prohib…
Current deep learning models for dynamics forecasting struggle with generalization. They can only forecast in a specific domain and fail when applied to systems with different parameters, external forces, or boundary conditions. We propose a model-based meta-learning method called DyAd which can ge…
Existing gradient-based optimization methods update parameters locally, in a direction that minimizes the loss function. We study a different approach, symmetry teleportation, that allows parameters to travel a large distance on the loss level set, in order to improve the convergence speed in subseq…
Existing equivariant neural networks require prior knowledge of the symmetry group and discretization for continuous groups. We propose to work with Lie algebras (infinitesimal generators) instead of Lie groups. Our model, the Lie algebra convolutional network (L-conv) can automatically discover sym…
Recent work has shown deep learning can accelerate the prediction of physical dynamics relative to numerical solvers. However, limited physical accuracy and an inability to generalize under distributional shift limit its applicability to the real world. We propose to improve accuracy and generalizat…
Trajectory prediction is a critical part of many AI applications, for example, the safe operation of autonomous vehicles. However, current methods are prone to making inconsistent and physically unrealistic predictions. We leverage insights from fluid dynamics to overcome this limitation by conside…
We present a deep imitation learning framework for robotic bimanual manipulation in a continuous state-action space. A core challenge is to generalize the manipulation skills to objects in different locations. We hypothesize that modeling the relational information in the environment can significan…
Missing data poses significant challenges while learning representations of video sequences. We present Disentangled Imputed Video autoEncoder (DIVE), a deep generative model that imputes and predicts future video frames in the presence of missing data. Specifically, DIVE introduces a missingness la…
Efficient and interpretable spatial analysis is crucial in many fields such as geology, sports, and climate science. Tensor latent factor models can describe higher-order correlations for spatial data. However, they are computationally expensive to train and are sensitive to initialization, leading…
Missing value imputation is a fundamental problem in spatiotemporal modeling, from motion tracking to the dynamics of physical systems. Deep autoregressive models suffer from error propagation which becomes catastrophic for imputing long-range sequences. In this paper, we take a non-autoregressive a…
Precise near-ground trajectory control is difficult for multi-rotor drones, due to the complex aerodynamic effects caused by interactions between multi-rotor airflow and the environment. Conventional control methods often fail to properly account for these complex effects and fall short in accomplis…
To deepen our understanding of graph neural networks, we investigate the representation power of Graph Convolutional Networks (GCN) through the looking glass of graph moments, a key property of graph topology encoding path of various lengths. We find that GCNs are rather restrictive in learning gra…
Spatiotemporal forecasting has various applications in neuroscience, climate and transportation domain. Traffic forecasting is one canonical example of such learning task. The task is challenging due to (1) complex spatial dependency on road networks, (2) non-linear temporal dynamics with changing r…
Low-rank tensor regression, a new model class that learns high-order correlation from data, has recently received considerable attention. At the same time, Gaussian processes (GP) are well-studied machine learning models for structure learning. In this paper, we demonstrate interesting connections…
Tensor regression has shown to be advantageous in learning tasks with multi-directional relatedness. Given massive multiway data, traditional methods are often too slow to operate on or suffer from memory bottleneck. In this paper, we introduce subsampled tensor projected gradient to solve the probl…
Low-rank tensor learning has many applications in machine learning. A series of batch learning algorithms have achieved great successes. However, in many emerging applications, such as climate data analysis, we are confronted with large-scale tensor streams, which poses significant challenges to exi…