Calibrated Probabilistic Forecasts for Arbitrary Sequences

Real-world data streams can change unpredictably due to distribution shifts, feedback loops and adversarial actors, which challenges the validity of forecasts. We present a forecasting framework ensuring valid uncertainty estimates regardless of how data evolves. Leveraging the concept of Blackwell approachability from game theory, we introduce a forecasting framework that guarantees calibrated uncertainties for outcomes in any compact space (e.g., classification or bounded regression). We extend this framework to recalibrate existing forecasters, guaranteeing accurate uncertainties without sacrificing predictive performance. We implement both general-purpose gradient-based algorithms and algorithms optimized for popular special cases of our framework. Empirically, our algorithms improve calibration and downstream decision-making for energy systems.

TFG: Unified Training-Free Guidance for Diffusion Models

Given an unconditional diffusion model and a predictor for a target property of interest (e.g., a classifier), the goal of training-free guidance is to generate samples with desirable target properties without additional training. Existing methods, though effective in various individual applications, often lack theoretical grounding and rigorous testing on extensive benchmarks. As a result, they could even fail on simple tasks, and applying them to a new problem becomes unavoidably difficult. This paper introduces a novel algorithmic framework encompassing existing methods as special cases, unifying the study of training-free guidance into the analysis of an algorithm-agnostic design space. Via theoretical and empirical investigation, we propose an efficient and effective hyper-parameter searching strategy that can be readily applied to any downstream task. We systematically benchmark across 7 diffusion models on 16 tasks with 40 targets, and improve performance by 8.5% on average. Our framework and benchmark offer a solid foundation for conditional generation in a training-free manner.

CPSample: Classifier Protected Sampling for Guarding Training Data During Diffusion

Diffusion models have a tendency to exactly replicate their training data, especially when trained on small datasets. Most prior work has sought to mitigate this problem by imposing differential privacy constraints or masking parts of the training data, resulting in a notable substantial decrease in image quality. We present CPSample, a method that modifies the sampling process to prevent training data replication while preserving image quality. CPSample utilizes a classifier that is trained to overfit on random binary labels attached to the training data. CPSample then uses classifier guidance to steer the generation process away from the set of points that can be classified with high certainty, a set that includes the training data. CPSample achieves FID scores of 4.97 and 2.97 on CIFAR-10 and CelebA-64, respectively, without producing exact replicates of the training data. Unlike prior methods intended to guard the training images, CPSample only requires training a classifier rather than retraining a diffusion model, which is computationally cheaper. Moreover, our technique provides diffusion models with greater robustness against membership inference attacks, wherein an adversary attempts to discern which images were in the model's training dataset. We show that CPSample behaves like a built-in rejection sampler, and we demonstrate its capabilities to prevent mode collapse in Stable Diffusion.

Active Learning for Derivative-Based Global Sensitivity Analysis with Gaussian Processes

We consider the problem of active learning for global sensitivity analysis of expensive black-box functions. Our aim is to efficiently learn the importance of different input variables, e.g., in vehicle safety experimentation, we study the impact of the thickness of various components on safety objectives. Since function evaluations are expensive, we use active learning to prioritize experimental resources where they yield the most value. We propose novel active learning acquisition functions that directly target key quantities of derivative-based global sensitivity measures (DGSMs) under Gaussian process surrogate models. We showcase the first application of active learning directly to DGSMs, and develop tractable uncertainty reduction and information gain acquisition functions for these measures. Through comprehensive evaluation on synthetic and real-world problems, our study demonstrates how these active learning acquisition strategies substantially enhance the sample efficiency of DGSM estimation, particularly with limited evaluation budgets. Our work paves the way for more efficient and accurate sensitivity analysis in various scientific and engineering applications.

Consistency Flow Matching: Defining Straight Flows with Velocity Consistency

Flow matching (FM) is a general framework for defining probability paths via Ordinary Differential Equations (ODEs) to transform between noise and data samples. Recent approaches attempt to straighten these flow trajectories to generate high-quality samples with fewer function evaluations, typically through iterative rectification methods or optimal transport solutions. In this paper, we introduce Consistency Flow Matching (Consistency-FM), a novel FM method that explicitly enforces self-consistency in the velocity field. Consistency-FM directly defines straight flows starting from different times to the same endpoint, imposing constraints on their velocity values. Additionally, we propose a multi-segment training approach for Consistency-FM to enhance expressiveness, achieving a better trade-off between sampling quality and speed. Preliminary experiments demonstrate that our Consistency-FM significantly improves training efficiency by converging 4.4x faster than consistency models and 1.7x faster than rectified flow models while achieving better generation quality. Our code is available at: https://github.com/YangLing0818/consistency_flow_matching

Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recently, target-aware generative models, especially diffusion models, have shown great promise in modeling protein-ligand interactions and generating candidate drugs. However, existing models primarily focus on learning the chemical distribution of all drug candidates, which lacks effective steerability on the chemical quality of model generations. In this paper, we propose a novel and general alignment framework to align pretrained target diffusion models with preferred functional properties, named AliDiff. AliDiff shifts the target-conditioned chemical distribution towards regions with higher binding affinity and structural rationality, specified by user-defined reward functions, via the preference optimization approach. To avoid the overfitting problem in common preference optimization objectives, we further develop an improved Exact Energy Preference Optimization method to yield an exact and efficient alignment of the diffusion models, and provide the closed-form expression for the converged distribution. Empirical studies on the CrossDocked2020 benchmark show that AliDiff can generate molecules with state-of-the-art binding energies with up to -7.07 Avg. Vina Score, while maintaining strong molecular properties.

Changen2: Multi-Temporal Remote Sensing Generative Change Foundation Model

Our understanding of the temporal dynamics of the Earth's surface has been advanced by deep vision models, which often require lots of labeled multi-temporal images for training. However, collecting, preprocessing, and annotating multi-temporal remote sensing images at scale is non-trivial since it is expensive and knowledge-intensive. In this paper, we present change data generators based on generative models, which are cheap and automatic, alleviating these data problems. Our main idea is to simulate a stochastic change process over time. We describe the stochastic change process as a probabilistic graphical model (GPCM), which factorizes the complex simulation problem into two more tractable sub-problems, i.e., change event simulation and semantic change synthesis. To solve these two problems, we present Changen2, a GPCM with a resolution-scalable diffusion transformer which can generate time series of images and their semantic and change labels from labeled or unlabeled single-temporal images. Changen2 is a generative change foundation model that can be trained at scale via self-supervision, and can produce change supervisory signals from unlabeled single-temporal images. Unlike existing foundation models, Changen2 synthesizes change data to train task-specific foundation models for change detection. The resulting model possesses inherent zero-shot change detection capabilities and excellent transferability. Experiments suggest Changen2 has superior spatiotemporal scalability, e.g., Changen2 model trained on 256$^2$ pixel single-temporal images can yield time series of any length and resolutions of 1,024$^2$ pixels. Changen2 pre-trained models exhibit superior zero-shot performance (narrowing the performance gap to 3% on LEVIR-CD and approximately 10% on both S2Looking and SECOND, compared to fully supervised counterparts) and transferability across multiple types of change tasks.

TorchSpatial: A Location Encoding Framework and Benchmark for Spatial Representation Learning

Spatial representation learning (SRL) aims at learning general-purpose neural network representations from various types of spatial data (e.g., points, polylines, polygons, networks, images, etc.) in their native formats. Learning good spatial representations is a fundamental problem for various downstream applications such as species distribution modeling, weather forecasting, trajectory generation, geographic question answering, etc. Even though SRL has become the foundation of almost all geospatial artificial intelligence (GeoAI) research, we have not yet seen significant efforts to develop an extensive deep learning framework and benchmark to support SRL model development and evaluation. To fill this gap, we propose TorchSpatial, a learning framework and benchmark for location (point) encoding, which is one of the most fundamental data types of spatial representation learning. TorchSpatial contains three key components: 1) a unified location encoding framework that consolidates 15 commonly recognized location encoders, ensuring scalability and reproducibility of the implementations; 2) the LocBench benchmark tasks encompassing 7 geo-aware image classification and 4 geo-aware image regression datasets; 3) a comprehensive suite of evaluation metrics to quantify geo-aware models' overall performance as well as their geographic bias, with a novel Geo-Bias Score metric. Finally, we provide a detailed analysis and insights into the model performance and geographic bias of different location encoders. We believe TorchSpatial will foster future advancement of spatial representation learning and spatial fairness in GeoAI research. The TorchSpatial model framework, LocBench, and Geo-Bias Score evaluation framework are available at https://github.com/seai-lab/TorchSpatial.

ExPLoRA: Parameter-Efficient Extended Pre-Training to Adapt Vision Transformers under Domain Shifts

Parameter-efficient fine-tuning (PEFT) techniques such as low-rank adaptation (LoRA) can effectively adapt large pre-trained foundation models to downstream tasks using only a small fraction (0.1%-10%) of the original trainable weights. An under-explored question of PEFT is in extending the pre-training phase without supervised labels; that is, can we adapt a pre-trained foundation model to a new domain via efficient self-supervised pre-training on this new domain? In this work, we introduce ExPLoRA, a highly effective technique to improve transfer learning of pre-trained vision transformers (ViTs) under domain shifts. Initializing a ViT with pre-trained weights on large, natural-image datasets such as from DinoV2 or MAE, ExPLoRA continues the unsupervised pre-training objective on a new domain. In this extended pre-training phase, ExPLoRA only unfreezes 1-2 pre-trained ViT blocks and all normalization layers, and then tunes all other layers with LoRA. Finally, we fine-tune the resulting model only with LoRA on this new domain for supervised learning. Our experiments demonstrate state-of-the-art results on satellite imagery, even outperforming fully pre-training and fine-tuning ViTs. Using the DinoV2 training objective, we demonstrate up to 7% improvement in linear probing top-1 accuracy on downstream tasks while using <10% of the number of parameters that are used in prior fully-tuned state-of-the art approaches. Our ablation studies confirm the efficacy of our approach over other baselines, including PEFT and simply unfreezing more transformer blocks.

PaGoDA: Progressive Growing of a One-Step Generator from a Low-Resolution Diffusion Teacher

To accelerate sampling, diffusion models (DMs) are often distilled into generators that directly map noise to data in a single step. In this approach, the resolution of the generator is fundamentally limited by that of the teacher DM. To overcome this limitation, we propose Progressive Growing of Diffusion Autoencoder (PaGoDA), a technique to progressively grow the resolution of the generator beyond that of the original teacher DM. Our key insight is that a pre-trained, low-resolution DM can be used to deterministically encode high-resolution data to a structured latent space by solving the PF-ODE forward in time (data-to-noise), starting from an appropriately down-sampled image. Using this frozen encoder in an auto-encoder framework, we train a decoder by progressively growing its resolution. From the nature of progressively growing decoder, PaGoDA avoids re-training teacher/student models when we upsample the student model, making the whole training pipeline much cheaper. In experiments, we used our progressively growing decoder to upsample from the pre-trained model's 64x64 resolution to generate 512x512 samples, achieving 2x faster inference compared to single-step distilled Stable Diffusion like LCM. PaGoDA also achieved state-of-the-art FIDs on ImageNet across all resolutions from 64x64 to 512x512. Additionally, we demonstrated PaGoDA's effectiveness in solving inverse problems and enabling controllable generation.