NeurIPS 2024 Papers

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively. Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery. The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.

There has been significant recent interest in graph-based nearest neighbor search methods, many of which are centered on the construction of (approximately) "navigable" graphs over high-dimensional point sets. A graph is navigable if we can successfully move from any starting node to any target node using a greedy routing strategy where we always move to the neighbor that is closest to the destination according to the given distance function. The complete graph is obviously navigable for any point set, but the important question for applications is if sparser graphs can be constructed. While this question is fairly well understood in low-dimensions, we establish some of the first upper and lower bounds for high-dimensional point sets. First, we give a simple and efficient way to construct a navigable graph with average degree $O(\sqrt{n \log n })$ for any set of $n$ points, in any dimension, for any distance function. We compliment this result with a nearly matching lower bound: even under the Euclidean metric in $O(\log n)$ dimensions, a random point set has no navigable graph with average degree $O(n^{\alpha})$ for any $\alpha < 1/2$. Our lower bound relies on sharp anti-concentration bounds for binomial random variables, which we use to show that the {near-neighborhoods} of a set of random points do not overlap significantly, forcing any navigable graph to have many edges.

We propose DistillNeRF, a self-supervised learning framework addressing the challenge of understanding 3D environments from limited 2D observations in outdoor autonomous driving scenes. Our method is a generalizable feedforward model that predicts a rich neural scene representation from sparse, single-frame multi-view camera inputs with limited view overlap, and is trained self-supervised with differentiable rendering to reconstruct RGB, depth, or feature images. Our first insight is to exploit per-scene optimized Neural Radiance Fields (NeRFs) by generating dense depth and virtual camera targets from them, which helps our model to learn enhanced 3D geometry from sparse non-overlapping image inputs. Second, to learn a semantically rich 3D representation, we propose distilling features from pre-trained 2D foundation models, such as CLIP or DINOv2, thereby enabling various downstream tasks without the need for costly 3D human annotations. To leverage these two insights, we introduce a novel model architecture with a two-stage lift-splat-shoot encoder and a parameterized sparse hierarchical voxel representation. Experimental results on the NuScenes and Waymo NOTR datasets demonstrate that DistillNeRF significantly outperforms existing comparable state-of-the-art self-supervised methods for scene reconstruction, novel view synthesis, and depth estimation; and it allows for competitive zero-shot 3D semantic occupancy prediction, as well as open-world scene understanding through distilled foundation model features. Demos and code will be available at https://distillnerf.github.io/.

Leveraging the powerful generative capability of diffusion models (DMs) to build decision-making agents has achieved extensive success. However, there is still a demand for an easy-to-use and modularized open-source library that offers customized and efficient development for DM-based decision-making algorithms. In this work, we introduce **CleanDiffuser**, the first DM library specifically designed for decision-making algorithms. By revisiting the roles of DMs in the decision-making domain, we identify a set of essential sub-modules that constitute the core of CleanDiffuser, allowing for the implementation of various DM algorithms with simple and flexible building blocks. To demonstrate the reliability and flexibility of CleanDiffuser, we conduct comprehensive evaluations of various DM algorithms implemented with CleanDiffuser across an extensive range of tasks. The analytical experiments provide a wealth of valuable design choices and insights, reveal opportunities and challenges, and lay a solid groundwork for future research. CleanDiffuser will provide long-term support to the decision-making community, enhancing reproducibility and fostering the development of more robust solutions.

Video generative models are receiving particular attention given their ability to generate realistic and imaginative frames. Besides, these models are also observed to exhibit strong 3D consistency, significantly enhancing their potential to act as world simulators. In this work, we present Vidu4D, a novel reconstruction model that excels in accurately reconstructing 4D (i.e., sequential 3D) representations from single generated videos, addressing challenges associated with non-rigidity and frame distortion. This capability is pivotal for creating high-fidelity virtual contents that maintain both spatial and temporal coherence. At the core of Vidu4D is our proposed Dynamic Gaussian Surfels (DGS) technique. DGS optimizes time-varying warping functions to transform Gaussian surfels (surface elements) from a static state to a dynamically warped state. This transformation enables a precise depiction of motion and deformation over time. To preserve the structural integrity of surface-aligned Gaussian surfels, we design the warped-state geometric regularization based on continuous warping fields for estimating normals. Additionally, we learn refinements on rotation and scaling parameters of Gaussian surfels, which greatly alleviates texture flickering during the warping process and enhances the capture of fine-grained appearance details. Vidu4D also contains a novel initialization state that provides a proper start for the warping fields in DGS. Equipping Vidu4D with an existing video generative model, the overall framework demonstrates high-fidelity text-to-4D generation in both appearance and geometry.

Enhancing node-level Out-Of-Distribution (OOD) generalization on graphs remains a crucial area. In this paper, we develop a Structural Causal Model (SCM) to theoretically dissect the performance of two prominent invariant learning methods--Invariant Risk Minimization (IRM) and Variance-Risk Extrapolation (VREx)--in node-level OOD settings. Our analysis reveals a critical limitation: these methods may struggle to identify invariant features due to the complexities introduced by the message-passing mechanism, which can obscure causal features within a range of neighboring samples. To address this, we propose Cross-environment Intra-class Alignment (CIA), which explicitly eliminates spurious features by aligning representations within the same class, bypassing the need for explicit knowledge of underlying causal patterns. To adapt CIA to node-level OOD scenarios where environment labels are hard to obtain, we further propose CIA-LRA (Localized Reweighting Alignment) that leverages the distribution of neighboring labels to selectively align node representations, effectively distinguishing and preserving invariant features while removing spurious ones, all without relying on environment labels. We theoretically prove CIA-LRA's effectiveness by deriving an OOD generalization error bound based on PAC-Bayesian analysis. Experiments on graph OOD benchmarks validate the superiority of CIA and CIA-LRA, marking a significant advancement in node-level OOD generalization.

Large language models based on decoder-only transformers have demonstrated superior text understanding capabilities compared to CLIP and T5-series models. However, the paradigm for utilizing current advanced LLMs in text-to-image diffusion models remains to be explored. We observed an unusual phenomenon: directly using a large language model as the prompt encoder significantly degrades the prompt-following ability in image generation. We identified two main obstacles behind this issue. One is the misalignment between the next token prediction training in LLM and the requirement for discriminative prompt features in diffusion models. The other is the intrinsic positional bias introduced by the decoder-only architecture. To deal with this issue, we propose a novel framework to fully harness the capabilities of LLMs. Through the carefully designed usage guidance, we effectively enhance the text representation capability of the LLM for prompt encoding and eliminate its inherent positional bias. This allows us to flexibly integrate state-of-the-art LLMs into the text-to-image generation model. Furthermore, we also provide an effective manner to fuse multiple LLMs into our framework. Considering the excellent performance and scaling capabilities demonstrated by the transformer architecture, we further design an LLM-Infused Diffusion Transformer (LI-DIT)based on the framework. We conduct extensive experiments to validate LI-DIT across model size and data size. Benefiting from the inherent ability of the LLMs and our innovative designs, the prompt understanding performance of LI-DIT easily surpasses state-of-the-art open-source models as well as mainstream closed-source commercial models including Stable Diffusion 3, DALL-E 3, and Midjourney V6.

We consider the problem of online multiclass U-calibration, where a forecaster aims to make sequential distributional predictions over $K$ classes with low U-calibration error, that is, low regret with respect to all bounded proper losses simultaneously. Kleinberg et al. (2023) developed an algorithm with U-calibration error $\mathcal{O}(K\sqrt{T})$ after $T$ rounds and raised the open question of what the optimal bound is. We resolve this question by showing that the optimal U-calibration error is $\Theta(\sqrt{KT})$ --- we start with a simple observation that the Follow-the-Perturbed-Leader algorithm of Daskalakis and Syrgkanis (2016) achieves this upper bound, followed by a matching lower bound constructed with a specific proper loss (which, as a side result, also proves the optimality of the algorithm of Daskalakis and Syrgkanis (2016) in the context of online learning against an adversary with finite choices). We also strengthen our results under natural assumptions on the loss functions, including $\Theta(\log T)$ U-calibration error for Lipschitz proper losses, $\mathcal{O}(\log T)$ U-calibration error for a certain class of decomposable proper losses, U-calibration error bounds for proper losses with a low covering number, and others.

Snapshot compressive imaging (SCI) recovers high-dimensional (3D) data cubes from a single 2D measurement, enabling diverse applications like video and hyperspectral imaging to go beyond standard techniques in terms of acquisition speed and efficiency. In this paper, we focus on SCI recovery algorithms that employ untrained neural networks (UNNs), such as deep image prior (DIP), to model source structure. Such UNN-based methods are appealing as they have the potential of avoiding the computationally intensive retraining required for different source models and different measurement scenarios. We first develop a theoretical framework for characterizing the performance of such UNN-based methods. The theoretical framework, on the one hand, enables us to optimize the parameters of data-modulating masks, and on the other hand, provides a fundamental connection between the number of data frames that can be recovered from a single measurement to the parameters of the untrained NN. We also employ the recently proposed bagged-deep-image-prior (bagged-DIP) idea to develop SCI Bagged Deep Video Prior (SCI-BDVP) algorithms that address the common challenges faced by standard UNN solutions. Our experimental results show that in video SCI our proposed solution achieves state-of-the-art among UNN methods, and in the case of noisy measurements, it even outperforms supervised solutions. Code is publicly available at [https://github.com/Computational-Imaging-RU/SCI-BDVP](https://github.com/Computational-Imaging-RU/SCI-BDVP).

In this work, we propose Asynchronous Perception Machine (APM), a computationally-efficient architecture for test-time-training (TTT). APM can process patches of an image one at a time in any order asymmetrically and still encode semantic-awareness in the net. We demonstrate APM's ability to recognize out-of-distribution images without dataset-specific pre-training, augmentation or any-pretext task. APM offers competitive performance over existing TTT approaches. To perform TTT, APM just distills test sample's representation once. APM possesses a unique property: it can learn using just this single representation and starts predicting semantically-aware features. APM demostrates potential applications beyond test-time-training: APM can scale up to a dataset of 2D images and yield semantic-clusterings in a single forward pass. APM also provides first empirical evidence towards validating GLOM's insight, i.e. input percept is a field. Therefore, APM helps us converge towards an implementation which can do both interpolation and perception on a shared-connectionist hardware. Our code is publicly available at https://rajatmodi62.github.io/apm_project_page/ -------- **It now appears that some of the ideas in GLOM could be made to work.** https://www.technologyreview.com/2021/04/16/1021871/geoffrey-hinton-glom-godfather-ai-neural-networks/ GLOM = Geoff's Latest Original Model. ``` .-""""""-. .' '. / O O \ | O | \ '------' / '. .' '-....-' Silent men in deep-contemplation. Silent men emerges only sometimes. Silent men love all. Silent men practice slow science. ```

As a prominent category of imitation learning methods, adversarial imitation learning (AIL) has garnered significant practical success powered by neural network approximation. However, existing theoretical studies on AIL are primarily limited to simplified scenarios such as tabular and linear function approximation and involve complex algorithmic designs that hinder practical implementation, highlighting a gap between theory and practice. In this paper, we explore the theoretical underpinnings of online AIL with general function approximation. We introduce a new method called optimization-based AIL (OPT-AIL), which centers on performing online optimization for reward functions and optimism-regularized Bellman error minimization for Q-value functions. Theoretically, we prove that OPT-AIL achieves polynomial expert sample complexity and interaction complexity for learning near-expert policies. To our best knowledge, OPT-AIL is the first provably efficient AIL method with general function approximation. Practically, OPT-AIL only requires the approximate optimization of two objectives, thereby facilitating practical implementation. Empirical studies demonstrate that OPT-AIL outperforms previous state-of-the-art deep AIL methods in several challenging tasks.

Recent advances in AI models have increased the integration of AI-based decision aids into the human decision making process. To fully unlock the potential of AI-assisted decision making, researchers have computationally modeled how humans incorporate AI recommendations into their final decisions, and utilized these models to improve human-AI team performance. Meanwhile, due to the ``black-box'' nature of AI models, providing AI explanations to human decision makers to help them rely on AI recommendations more appropriately has become a common practice. In this paper, we explore whether we can quantitatively model how humans integrate both AI recommendations and explanations into their decision process, and whether this quantitative understanding of human behavior from the learned model can be utilized to manipulate AI explanations, thereby nudging individuals towards making targeted decisions. Our extensive human experiments across various tasks demonstrate that human behavior can be easily influenced by these manipulated explanations towards targeted outcomes, regardless of the intent being adversarial or benign. Furthermore, individuals often fail to detect any anomalies in these explanations, despite their decisions being affected by them.

Unsupervised skill discovery is a learning paradigm that aims to acquire diverse behaviors without explicit rewards. However, it faces challenges in learning complex behaviors and often leads to learning unsafe or undesirable behaviors. For instance, in various continuous control tasks, current unsupervised skill discovery methods succeed in learning basic locomotions like standing but struggle with learning more complex movements such as walking and running. Moreover, they may acquire unsafe behaviors like tripping and rolling or navigate to undesirable locations such as pitfalls or hazardous areas. In response, we present **DoDont** (Do’s and Dont’s), an instruction-based skill discovery algorithm composed of two stages. First, in instruction learning stage, DoDont leverages action-free instruction videos to train an instruction network to distinguish desirable transitions from undesirable ones. Then, in the skill learning stage, the instruction network adjusts the reward function of the skill discovery algorithm to weight the desired behaviors. Specifically, we integrate the instruction network into a distance-maximizing skill discovery algorithm, where the instruction network serves as the distance function. Empirically, with less than 8 instruction videos, DoDont effectively learns desirable behaviors and avoids undesirable ones across complex continuous control tasks. Code and videos are available at https://mynsng.github.io/dodont/

Optimal transport (OT) has profoundly impacted machine learning by providing theoretical and computational tools to realign datasets. In this context, given two large point clouds of sizes $n$ and $m$ in $\mathbb{R}^d$, entropic OT (EOT) solvers have emerged as the most reliable tool to either solve the Kantorovich problem and output a $n\times m$ coupling matrix, or to solve the Monge problem and learn a vector-valued push-forward map. While the robustness of EOT couplings/maps makes them a go-to choice in practical applications, EOT solvers remain difficult to tune because of a small but influential set of hyperparameters, notably the omnipresent entropic regularization strength $\varepsilon$. Setting $\varepsilon$ can be difficult, as it simultaneously impacts various performance metrics, such as compute speed, statistical performance, generalization, and bias. In this work, we propose a new class of EOT solvers (ProgOT), that can estimate both plans and transport maps. We take advantage of several opportunities to optimize the computation of EOT solutions by *dividing* mass displacement using a time discretization, borrowing inspiration from dynamic OT formulations, and *conquering* each of these steps using EOT with properly scheduled parameters. We provide experimental evidence demonstrating that ProgOT is a faster and more robust alternative to *standard solvers* when computing couplings at large scales, even outperforming neural network-based approaches. We also prove statistical consistency of our approach for estimating OT maps.

We consider stochastic optimization problems where the objective depends on some parameter, as commonly found in hyperparameter optimization for instance. We investigate the behavior of the derivatives of the iterates of Stochastic Gradient Descent (SGD) with respect to that parameter and show that they are driven by an inexact SGD recursion on a different objective function, perturbed by the convergence of the original SGD. This enables us to establish that the derivatives of SGD converge to the derivative of the solution mapping in terms of mean squared error whenever the objective is strongly convex. Specifically, we demonstrate that with constant step-sizes, these derivatives stabilize within a noise ball centered at the solution derivative, and that with vanishing step-sizes they exhibit $O(\log(k)^2 / k)$ convergence rates. Additionally, we prove exponential convergence in the interpolation regime. Our theoretical findings are illustrated by numerical experiments on synthetic tasks.

Creating realistic avatars from a single RGB image is an attractive yet challenging problem. To deal with challenging loose clothing or occlusion by interaction objects, we leverage powerful shape prior from 2D diffusion models pretrained on large datasets. Although 2D diffusion models demonstrate strong generalization capability, they cannot provide multi-view shape priors with guaranteed 3D consistency. We propose Human-3Diffusion: Realistic Avatar Creation via Explicit 3D Consistent Diffusion. Our key insight is that 2D multi-view diffusion and 3D reconstruction models provide complementary information for each other. By coupling them in a tight manner, we can fully leverage the potential of both models. We introduce a novel image-conditioned generative 3D Gaussian Splats reconstruction model that leverages the prior from 2D multi-view diffusion models, and provides an explicit 3D representation, which further guides the 2D reverse sampling process to have better 3D consistency. Experiments show that our proposed framework outperforms state-of-the-art methods and enables the creation of realistic avatars from a single RGB image, achieving high-fidelity in both geometry and appearance. Extensive ablations also validate the efficacy of our design, (1) multi-view 2D priors conditioning in generative 3D reconstruction and (2) consistency refinement of sampling trajectory via the explicit 3D representation. Our code and models are released at https://yuxuan-xue.com/human-3diffusion/.

Large language models are often ranked according to their level of alignment with human preferences---a model is better than other models if its outputs are more frequently preferred by humans. One of the popular ways to elicit human preferences utilizes pairwise comparisons between the outputs provided by different models to the same inputs. However, since gathering pairwise comparisons by humans is costly and time-consuming, it has become a common practice to gather pairwise comparisons by a strong large language model---a model strongly aligned with human preferences. Surprisingly, practitioners cannot currently measure the uncertainty that any mismatch between human and model preferences may introduce in the constructed rankings. In this work, we develop a statistical framework to bridge this gap. Given a (small) set of pairwise comparisons by humans and a large set of pairwise comparisons by a model, our framework provides a rank-set---a set of possible ranking positions---for each of the models under comparison. Moreover, it guarantees that, with a probability greater than or equal to a user-specified value, the rank-sets cover the true ranking consistent with the distribution of human pairwise preferences asymptotically. Using pairwise comparisons made by humans in the LMSYS Chatbot Arena platform and pairwise comparisons made by three strong large language models, we empirically demonstrate the effectivity of our framework and show that the rank-sets constructed using only pairwise comparisons by the strong large language models are often inconsistent with (the distribution of) human pairwise preferences.

CLIP embeddings have demonstrated remarkable performance across a wide range of multimodal applications. However, these high-dimensional, dense vector representations are not easily interpretable, limiting our understanding of the rich structure of CLIP and its use in downstream applications that require transparency. In this work, we show that the semantic structure of CLIP's latent space can be leveraged to provide interpretability, allowing for the decomposition of representations into semantic concepts. We formulate this problem as one of sparse recovery and propose a novel method, Sparse Linear Concept Embeddings (SpLiCE), for transforming CLIP representations into sparse linear combinations of human-interpretable concepts. Distinct from previous work, \method is task-agnostic and can be used, without training, to explain and even replace traditional dense CLIP representations, maintaining high downstream performance while significantly improving their interpretability. We also demonstrate significant use cases of \method representations including detecting spurious correlations and model editing. Code is provided at https://github.com/AI4LIFE-GROUP/SpLiCE.

Electronic health record (EHR) data has emerged as a valuable resource for analyzing patient health status. However, the prevalence of missing data in EHR poses significant challenges to existing methods, leading to spurious correlations and suboptimal predictions. While various imputation techniques have been developed to address this issue, they often obsess difficult-to-interpolate details and may introduce additional noise when making clinical predictions. To tackle this problem, we propose SMART, a Self-Supervised Missing-Aware RepresenTation Learning approach for patient health status prediction, which encodes missing information via missing-aware temporal and variable attentions and learns to impute missing values through a novel self-supervised pre-training approach which reconstructs missing data representations in the latent space rather than in input space as usual. By adopting elaborated attentions and focusing on learning higher-order representations, SMART promotes better generalization and robustness to missing data. We validate the effectiveness of SMART through extensive experiments on six EHR tasks, demonstrating its superiority over state-of-the-art methods.