OpenRaiser/Intern-Atlas huggingface dataset:
Adaptive Retrieval and Scalable Indexing for k-NN Search with Cross-Encoders
Venue: Conference ICLR 2024
Year: 2024

Cross-encoder (CE) models which compute similarity by jointly encoding a query-item pair perform better than embedding-based models (dual-encoders) at estimating query-item relevance. Existing approaches perform k-NN search with CE by approximating the CE similarity with a vector embedding space fit either with dual-encoders (DE) or CUR matrix factorization. DE-based retrieve-and-rerank approaches suffer from poor recall on new domains and the retrieval with DE is decoupled from the CE. While CUR-based approaches can be more accurate than the DE-based approach, they require a prohibitively large number of CE calls to compute item embeddings, thus making it impractical for deployment at scale. In this paper, we address these shortcomings with our proposed sparse-matrix factorization based method that efficiently computes latent query and item embeddings to approximate CE scores and performs k-NN search with the approximate CE similarity. We compute item embeddings offline by factorizing a sparse matrix containing query-item CE scores for a set of train queries. Our method produces a high-quality approximation while requiring only a fraction of CE calls as compared to CUR-based methods, and allows for leveraging DE to initialize the embedding space while avoiding compute- and resource-intensive finetuning of DE via distillation. At test time, the item embeddings remain fixed and retrieval occurs over rounds, alternating between a) estimating the test query embedding by minimizing error in approximating CE scores of items retrieved thus far, and b) using the updated test query embedding for retrieving more items. Our k-NN search method improves recall by up to 5% (k=1) and 54% (k=100) over DE-based approaches. Additionally, our indexing approach achieves a speedup of up to 100x over CUR-based and 5x over DE distillation methods, while matching or improving k-NN search recall over baselines.
Approximately Piecewise E(3) Equivariant Point Networks
Venue: Conference ICLR 2024
Year: 2024

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are $E(3)$ equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are $E(3)$ equivariant, to accommodate inputs made of multiple parts, each of which exhibits local $E(3)$ symmetry. In practical settings, however, the partitioning into individually transforming regions is unknown a priori. Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-$E(3)$ equivariant point networks. Our primary insight is that functions that are equivariant with respect to a finer partition will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a design where the equivariance approximation error at each layers can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one. We demonstrate the effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise $E(3)$ symmetry into network design, showing a distinct improvement in generalization compared to prior works for both classification and segmentation tasks.
Complete and Efficient Graph Transformers for Crystal Material Property Prediction
Venue: Conference ICLR 2024
Year: 2024

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning. Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem. In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals. Furthermore, we propose ComFormer, a SE(3) transformer designed specifically for crystalline materials. ComFormer includes two variants; namely, iComFormer that employs invariant geometric descriptors of Euclidean distances and angles, and eComFormer that utilizes equivariant vector representations. Experimental results demonstrate the state-of-the-art predictive accuracy of ComFormer variants on various tasks across three widely-used crystal benchmarks. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).
Multi-Scale Representations by Varying Window Attention for Semantic Segmentation
Venue: Conference ICLR 2024
Year: 2024

Multi-scale learning is central to semantic segmentation. We visualize the effective receptive field (ERF) of canonical multi-scale representations and point out two risks in learning them: scale inadequacy and field inactivation. A novel multi-scale learner, varying window attention (VWA), is presented to address these issues. VWA leverages the local window attention (LWA) and disentangles LWA into the query window and context window, allowing the context's scale to vary for the query to learn representations at multiple scales. However, varying the context to large-scale windows (enlarging ratio R) can significantly increase the memory footprint and computation cost (R^2 times larger than LWA). We propose a simple but professional re-scaling strategy to zero the extra induced cost without compromising performance. Consequently, VWA uses the same cost as LWA to overcome the receptive limitation of the local window. Furthermore, depending on VWA and employing various MLPs, we introduce a multi-scale decoder (MSD), VWFormer, to improve multi-scale representations for semantic segmentation. VWFormer achieves efficiency competitive with the most compute-friendly MSDs, like FPN and MLP decoder, but performs much better than any MSDs. For instance, using nearly half of UPerNet's computation, VWFormer outperforms it by 1.0%-2.5% mIoU on ADE20K. With little extra overhead, ~10G FLOPs, Mask2Former armed with VWFormer improves by 1.0%-1.3%. The code and models are available at https://github.com/yan-hao-tian/vw
Provably Robust Conformal Prediction with Improved Efficiency
Venue: Conference ICLR 2024
Year: 2024

Conformal prediction is a powerful tool to generate uncertainty sets with guaranteed coverage using any predictive model, under the assumption that the training and test data are i.i.d.. Recently, it has been shown that adversarial examples are able to manipulate conformal methods to construct prediction sets with invalid coverage rates, as the i.i.d. assumption is violated. To address this issue, a recent work, Randomized Smoothed Conformal Prediction (RSCP), was first proposed to certify the robustness of conformal prediction methods to adversarial noise. However, RSCP has two major limitations: (i) its robustness guarantee is flawed when used in practice and (ii) it tends to produce large uncertainty sets. To address these limitations, we first propose a novel framework called RSCP+ to provide provable robustness guarantee in evaluation, which fixes the issues in the original RSCP method. Next, we propose two novel methods, Post-Training Transformation (PTT) and Robust Conformal Training (RCT), to effectively reduce prediction set size with little computation overhead. Experimental results in CIFAR10, CIFAR100, and ImageNet suggest the baseline method only yields trivial predictions including full label set, while our methods could boost the efficiency by up to $4.36\times$, $5.46\times$, and $16.9\times$ respectively and provide practical robustness guarantee. Our codes are available at https://github.com/Trustworthy-ML-Lab/Provably-Robust-Conformal-Prediction.
AutoCast++: Enhancing World Event Prediction with Zero-shot Ranking-based Context Retrieval
Venue: Conference ICLR 2024
Year: 2024

Machine-based prediction of real-world events is garnering attention due to its potential for informed decision-making. Whereas traditional forecasting predominantly hinges on structured data like time-series, recent breakthroughs in language models enable predictions using unstructured text. In particular, (Zou et al., 2022) unveils AutoCast, a new benchmark that employs news articles for answering forecasting queries. Nevertheless, existing methods still trail behind human performance. The cornerstone of accurate forecasting, we argue, lies in identifying a concise, yet rich subset of news snippets from a vast corpus. With this motivation, we introduce AutoCast++, a zero-shot ranking-based context retrieval system, tailored to sift through expansive news document collections for event forecasting. Our approach first re-ranks articles based on zero-shot question-passage relevance, honing in on semantically pertinent news. Following this, the chosen articles are subjected to zero-shot summarization to attain succinct context. Leveraging a pre-trained language model, we conduct both the relevance evaluation and article summarization without needing domain-specific training. Notably, recent articles can sometimes be at odds with preceding ones due to new facts or unanticipated incidents, leading to fluctuating temporal dynamics. To tackle this, our re-ranking mechanism gives preference to more recent articles, and we further regularize the multi-passage representation learning to align with human forecaster responses made on different dates. Empirical results underscore marked improvements across multiple metrics, improving the performance for multiple-choice questions (MCQ) by 48% and true/false (TF) questions by up to 8%. Code is available at https://github.com/BorealisAI/Autocast-plus-plus.
Multi-View Representation is What You Need for Point-Cloud Pre-Training
Venue: Conference ICLR 2024
Year: 2024

A promising direction for pre-training 3D point clouds is to leverage the massive amount of data in 2D, whereas the domain gap between 2D and 3D creates a fundamental challenge. This paper proposes a novel approach to point-cloud pre-training that learns 3D representations by leveraging pre-trained 2D networks. Different from the popular practice of predicting 2D features first and then obtaining 3D features through dimensionality lifting, our approach directly uses a 3D network for feature extraction. We train the 3D feature extraction network with the help of the novel 2D knowledge transfer loss, which enforces the 2D projections of the 3D feature to be consistent with the output of pre-trained 2D networks. To prevent the feature from discarding 3D signals, we introduce the multi-view consistency loss that additionally encourages the projected 2D feature representations to capture pixel-wise correspondences across different views. Such correspondences induce 3D geometry and effectively retain 3D features in the projected 2D features. Experimental results demonstrate that our pre-trained model can be successfully transferred to various downstream tasks, including 3D shape classification, part segmentation, 3D object detection, and semantic segmentation, achieving state-of-the-art performance.
Understanding In-Context Learning from Repetitions
Venue: Conference ICLR 2024
Year: 2024

This paper explores the elusive mechanism underpinning in-context learning in Large Language Models (LLMs). Our work provides a novel perspective by examining in-context learning via the lens of surface repetitions. We quantitatively investigate the role of surface features in text generation, and empirically establish the existence of \emph{token co-occurrence reinforcement}, a principle that strengthens the relationship between two tokens based on their contextual co-occurrences. By investigating the dual impacts of these features, our research illuminates the internal workings of in-context learning and expounds on the reasons for its failures. This paper provides an essential contribution to the understanding of in-context learning and its potential limitations, providing a fresh perspective on this exciting capability.
3D Feature Prediction for Masked-AutoEncoder-Based Point Cloud Pretraining
Venue: Conference ICLR 2024
Year: 2024

Masked autoencoders (MAE) have recently been introduced to 3D self-supervised pretraining for point clouds due to their great success in NLP and computer vision. Unlike MAEs used in the image domain, where the pretext task is to restore features at the masked pixels, such as colors, the existing 3D MAE works reconstruct the missing geometry only, i.e, the location of the masked points. In contrast to previous studies, we advocate that point location recovery is inessential and restoring intrinsic point features is much superior. To this end, we propose to ignore point position reconstruction and recover high-order features at masked points including surface normals and surface variations, through a novel attention-based decoder which is independent of the encoder design. We validate the effectiveness of our pretext task and decoder design using different encoder structures for 3D training and demonstrate the advantages of our pretrained networks on various point cloud analysis tasks.
Making Pre-trained Language Models Great on Tabular Prediction
Venue: Conference ICLR 2024
Year: 2024

The transferability of deep neural networks (DNNs) has made significant progress in image and language processing. However, due to the heterogeneity among tables, such DNN bonus is still far from being well exploited on tabular data prediction (e.g., regression or classification tasks). Condensing knowledge from diverse domains, language models (LMs) possess the capability to comprehend feature names from various tables, potentially serving as versatile learners in transferring knowledge across distinct tables and diverse prediction tasks, but their discrete text representation space is inherently incompatible with numerical feature values in tables. In this paper, we present TP-BERTa, a specifically pre-trained LM for tabular data prediction. Concretely, a novel relative magnitude tokenization converts scalar numerical feature values to finely discrete, high-dimensional tokens, and an intra-feature attention approach integrates feature values with the corresponding feature names. Comprehensive experiments demonstrate that our pre-trained TP-BERTa leads the performance among tabular DNNs and is competitive with Gradient Boosted Decision Tree models in typical tabular data regime.
Large Language Models as Optimizers
Venue: Conference ICLR 2024
Year: 2024

Optimization is ubiquitous. While derivative-based algorithms have been powerful tools for various problems, the absence of gradient imposes challenges on many real-world applications. In this work, we propose Optimization by PROmpting (OPRO), a simple and effective approach to leverage large language models (LLMs) as optimizers, where the optimization task is described in natural language. In each optimization step, the LLM generates new solutions from the prompt that contains previously generated solutions with their values, then the new solutions are evaluated and added to the prompt for the next optimization step. We first showcase OPRO on linear regression and traveling salesman problems, then move on to our main application in prompt optimization, where the goal is to find instructions that maximize the task accuracy. With a variety of LLMs, we demonstrate that the best prompts optimized by OPRO outperform human-designed prompts by up to 8% on GSM8K, and by up to 50% on Big-Bench Hard tasks. Code at https://github.com/google-deepmind/opro.
Looped Transformers are Better at Learning Learning Algorithms
Venue: Conference ICLR 2024
Year: 2024

Transformers have demonstrated effectiveness in in-context solving data-fitting problems from various (latent) models, as reported by Garg et al. However, the absence of an inherent iterative structure in the transformer architecture presents a challenge in emulating the iterative algorithms, which are commonly employed in traditional machine learning methods. To address this, we propose the utilization of looped transformer architecture and its associated training methodology, with the aim of incorporating iterative characteristics into the transformer architectures. Experimental results suggest that the looped transformer achieves performance comparable to the standard transformer in solving various data-fitting problems, while utilizing less than 10% of the parameter count.
Scalable Diffusion for Materials Generation
Venue: Conference ICLR 2024
Year: 2024

Generative models trained on internet-scale data are capable of generating novel and realistic texts, images, and videos. A natural next question is whether these models can advance science, for example by generating novel stable materials. Traditionally, models with explicit structures (e.g., graphs) have been used in modeling structural relationships in scientific data (e.g., atoms and bonds in crystals), but generating structures can be difficult to scale to large and complex systems. Another challenge in generating materials is the mismatch between standard generative modeling metrics and downstream applications. For instance, common metrics such as the reconstruction error do not correlate well with the downstream goal of discovering stable materials. In this work, we tackle the scalability challenge by developing a unified crystal representation that can represent any crystal structure (UniMat), followed by training a diffusion probabilistic model on these UniMat representations. Our empirical results suggest that despite the lack of explicit structure modeling, UniMat can generate high fidelity crystal structures from larger and more complex chemical systems, outperforming previous graph-based approaches under various generative modeling metrics. To better connect the generation quality of materials to downstream applications, such as discovering novel stable materials, we propose additional metrics for evaluating generative models of materials, including per-composition formation energy and stability with respect to convex hulls through decomposition energy from Density Function Theory (DFT). Lastly, we show that conditional generation with UniMat can scale to previously established crystal datasets with up to millions of crystals structures, outperforming random structure search (the current leading method for structure discovery) in discovering new stable materials.
Denoising Diffusion Step-aware Models
Venue: Conference ICLR 2024
Year: 2024

Denoising Diffusion Probabilistic Models (DDPMs) have garnered popularity for data generation across various domains. However, a significant bottleneck is the necessity for whole-network computation during every step of the generative process, leading to high computational overheads. This paper presents a novel framework, Denoising Diffusion Step-aware Models (DDSM), to address this challenge. Unlike conventional approaches, DDSM employs a spectrum of neural networks whose sizes are adapted according to the importance of each generative step, as determined through evolutionary search. This step-wise network variation effectively circumvents redundant computational efforts, particularly in less critical steps, thereby enhancing the efficiency of the diffusion model. Furthermore, the step-aware design can be seamlessly integrated with other efficiency-geared diffusion models such as DDIMs and latent diffusion, thus broadening the scope of computational savings. Empirical evaluations demonstrate that DDSM achieves computational savings of 49% for CIFAR-10, 61% for CelebA-HQ, 59% for LSUN-bedroom, 71% for AFHQ, and 76% for ImageNet, all without compromising the generation quality.
Llemma: An Open Language Model for Mathematics
Venue: Conference ICLR 2024
Year: 2024

We present Llemma, a large language model for mathematics. We continue pretraining Code Llama on the Proof-Pile-2, a mixture of scientific papers, web data containing mathematics, and mathematical code, yielding Llemma. On the MATH benchmark Llemma outperforms all known open base models, as well as the unreleased Minerva model suite on an equi-parameter basis. Moreover, Llemma is capable of tool use and formal theorem proving without any further finetuning. We openly release all artifacts, including 7 billion and 34 billion parameter models, the Proof-Pile-2, and code to replicate our experiments.
Learning Interactive Real-World Simulators
Venue: Conference ICLR 2024
Year: 2024

Generative models trained on internet data have revolutionized how text, image, and video content can be created. Perhaps the next milestone for generative models is to simulate realistic experience in response to actions taken by humans, robots, and other interactive agents. Applications of a real-world simulator range from controllable content creation in games and movies, to training embodied agents purely in simulation that can be directly deployed in the real world. We explore the possibility of learning a universal simulator (UniSim) of real-world interaction through generative modeling. We first make the important observation that natural datasets available for learning a real-world simulator are often rich along different dimensions (e.g., abundant objects in image data, densely sampled actions in robotics data, and diverse movements in navigation data). With careful orchestration of diverse datasets, each providing a different aspect of the overall experience, we can simulate the visual outcome of both high-level instructions such as "open the drawer" and low-level controls from otherwise static scenes and objects. We use the simulator to train both high-level vision-language policies and low-level reinforcement learning policies, each of which can be deployed in the real world in zero shot after training purely in simulation. We also show that other types of intelligence such as video captioning models can benefit from training with simulated experience, opening up even wider applications. Video demos can be found at https://universal-simulator.github.io.