NeurIPS 2024 Papers

We study a class of optimization problems in the Wasserstein space (the space of probability measures) where the objective function is nonconvex along generalized geodesics. Specifically, the objective exhibits some difference-of-convex structure along these geodesics. The setting also encompasses sampling problems where the logarithm of the target distribution is difference-of-convex. We derive multiple convergence insights for a novel semi Forward-Backward Euler scheme under several nonconvex (and possibly nonsmooth) regimes. Notably, the semi Forward-Backward Euler is just a slight modification of the Forward-Backward Euler whose convergence is---to our knowledge---still unknown in our very general non-geodesically-convex setting.

Surface electromyography (sEMG) non-invasively measures signals generated by muscle activity with sufficient sensitivity to detect individual spinal neurons and richness to identify dozens of gestures and their nuances. Wearable wrist-based sEMG sensors have the potential to offer low friction, subtle, information rich, always available human-computer inputs. To this end, we introduce emg2qwerty, a large-scale dataset of non-invasive electromyographic signals recorded at the wrists while touch typing on a QWERTY keyboard, together with ground-truth annotations and reproducible baselines. With 1,135 sessions spanning 108 users and 346 hours of recording, this is the largest such public dataset to date. These data demonstrate non-trivial, but well defined hierarchical relationships both in terms of the generative process, from neurons to muscles and muscle combinations, as well as in terms of domain shift across users and user sessions. Applying standard modeling techniques from the closely related field of Automatic Speech Recognition (ASR), we show strong baseline performance on predicting key-presses using sEMG signals alone. We believe the richness of this task and dataset will facilitate progress in several problems of interest to both the machine learning and neuroscientific communities. Dataset and code can be accessed at https://github.com/facebookresearch/emg2qwerty.

Large Language Models (LLMs) have demonstrated proficiency in utilizing various tools by coding, yet they face limitations in handling intricate logic and precise control. In embodied tasks, high-level planning is amenable to direct coding, while low-level actions often necessitate task-specific refinement, such as Reinforcement Learning (RL). To seamlessly integrate both modalities, we introduce a two-level hierarchical framework, RL-GPT, comprising a slow agent and a fast agent. The slow agent analyzes actions suitable for coding, while the fast agent executes coding tasks. This decomposition effectively focuses each agent on specific tasks, proving highly efficient within our pipeline. Our approach outperforms traditional RL methods and existing GPT agents, demonstrating superior efficiency. In the Minecraft game, it rapidly obtains diamonds within a single day on an RTX3090. Additionally, it achieves SOTA performance across all designated MineDojo tasks.

Reward specification is one of the most tricky problems in Reinforcement Learning, which usually requires tedious hand engineering in practice. One promising approach to tackle this challenge is to adopt existing expert video demonstrations for policy learning. Some recent work investigates how to learn robot policies from only a single/few expert video demonstrations. For example, reward labeling via Optimal Transport (OT) has been shown to be an effective strategy to generate a proxy reward by measuring the alignment between the robot trajectory and the expert demonstrations. However, previous work mostly overlooks that the OT reward is invariant to temporal order information, which could bring extra noise to the reward signal. To address this issue, in this paper, we introduce the Temporal Optimal Transport (TemporalOT) reward to incorporate temporal order information for learning a more accurate OT-based proxy reward. Extensive experiments on the Meta-world benchmark tasks validate the efficacy of the proposed method. Our code is available at: https://github.com/fuyw/TemporalOT.

We propose a new best-of-both-worlds algorithm for bandits with variably delayed feedback. In contrast to prior work, which required prior knowledge of the maximal delay $d_{\max}$ and had a linear dependence of the regret on it, our algorithm can tolerate arbitrary excessive delays up to order $T$ (where $T$ is the time horizon). The algorithm is based on three technical innovations, which may all be of independent interest: (1) We introduce the first implicit exploration scheme that works in best-of-both-worlds setting. (2) We introduce the first control of distribution drift that does not rely on boundedness of delays. The control is based on the implicit exploration scheme and adaptive skipping of observations with excessive delays. (3) We introduce a procedure relating standard regret with drifted regret that does not rely on boundedness of delays. At the conceptual level, we demonstrate that complexity of best-of-both-worlds bandits with delayed feedback is characterized by the amount of information missing at the time of decision making (measured by the number of outstanding observations) rather than the time that the information is missing (measured by the delays).

One of the central goals of neuroscience is to gain a mechanistic understanding of how the dynamics of neural circuits give rise to their observed function. A popular approach towards this end is to train recurrent neural networks (RNNs) to reproduce experimental recordings of neural activity. These trained RNNs are then treated as surrogate models of biological neural circuits, whose properties can be dissected via dynamical systems analysis. How reliable are the mechanistic insights derived from this procedure? While recent advances in population-level recording technologies have allowed simultaneous recording of up to tens of thousands of neurons, this represents only a tiny fraction of most cortical circuits. Here we show that observing only a subset of neurons in a circuit can create mechanistic mismatches between a simulated teacher network and a data-constrained student, even when the two networks have matching single-unit dynamics. In particular, we show that partial observation of models of low-dimensional cortical dynamics based on functionally feedforward or low-rank connectivity can lead to surrogate models with spurious attractor structure. In total, our results illustrate the challenges inherent in accurately uncovering neural mechanisms from single-trial data, and suggest the need for new methods of validating data-constrained models for neural dynamics.

Large Language Models (LLMs) have shown promise in assisting scientific discovery. However, such applications are currently limited by LLMs' deficiencies in understanding intricate scientific concepts, deriving symbolic equations, and solving advanced numerical calculations. To bridge these gaps, we introduce SciInstruct, a suite of scientific instructions for training scientific language models capable of college-level scientific reasoning. Central to our approach is a novel self-reflective instruction annotation framework to address the data scarcity challenge in the science domain. This framework leverages existing LLMs to generate step-by-step reasoning for unlabelled scientific questions, followed by a process of self-reflective critic-and-revise. Applying this framework, we curated a diverse and high-quality dataset encompassing physics, chemistry, math, and formal proofs. We analyze the curated SciInstruct from multiple interesting perspectives (e.g., domain, scale, source, question type, answer length, etc.). To verify the effectiveness of SciInstruct, we fine-tuned different language models with SciInstruct, i.e., ChatGLM3 (6B and 32B), Llama3-8B-Instruct, and Mistral-7B: MetaMath, enhancing their scientific and mathematical reasoning capabilities, without sacrificing the language understanding capabilities of the base model. We release all codes and SciInstruct at https://github.com/THUDM/SciGLM.

Human life is populated with articulated objects. Pose estimation for category-level articulated objects is a significant challenge due to their inherent complexity and diverse kinematic structures. Current methods for this task usually meet the problems of insufficient consideration of kinematic constraints, self-occlusion, and optimization requirements. In this paper, we propose EfficientCAPER, an end-to-end Category-level Articulated object Pose EstimatoR, eliminating the need for optimization functions as post-processing and utilizing the kinematic structure for joint-centric pose modeling, thus enhancing the efficiency and applicability. Given a partial point cloud as input, the EfficientCAPER firstly estimates the pose for the free part of an articulated object using decoupled rotation representation. Next, we canonicalize the input point cloud to estimate constrained parts' poses by predicting the joint parameters and states as replacements. Evaluations on three diverse datasets, ArtImage, ReArtMix, and RobotArm, show EfficientCAPER's effectiveness and generalization ability to real-world scenarios. The framework exhibits excellent static pose estimation performance for articulated objects, contributing to the advancement of category-level pose estimation. Codes will be made publicly available.

The machine learning community has witnessed impressive advancements since large language models (LLMs) first appeared. Yet, their massive memory consumption has become a significant roadblock to large-scale training. For instance, a 7B model typically requires at least 60 GB of GPU memory with full parameter training, which presents challenges for researchers without access to high-resource environments. Parameter Efficient Fine-Tuning techniques such as Low-Rank Adaptation (LoRA) have been proposed to alleviate this problem. However, in most large-scale fine-tuning settings, their performance does not reach the level of full parameter training because they confine the parameter search to a low-rank subspace. Attempting to complement this deficiency, we investigate the layerwise properties of LoRA on fine-tuning tasks and observe an unexpected but consistent skewness of weight norms across different layers. Utilizing this key observation, a surprisingly simple training strategy is discovered, which outperforms both LoRA and full parameter training in a wide range of settings with memory costs as low as LoRA. We name it Layerwise Importance Sampled AdamW (LISA), a promising alternative for LoRA, which applies the idea of importance sampling to different layers in LLMs and randomly freeze most middle layers during optimization. Experimental results show that with similar or less GPU memory consumption, LISA surpasses LoRA or even full parameter tuning in downstream fine-tuning tasks, where LISA consistently outperforms LoRA by over 10%-35% in terms of MT-Bench score while achieving on-par or better performance in MMLU, AGIEval and WinoGrande. On large models, specifically LLaMA-2-70B, LISA surpasses LoRA on MT-Bench, GSM8K, and PubMedQA, demonstrating its effectiveness across different domains.

Transformers excel at *in-context learning* (ICL)---learning from demonstrations without parameter updates---but how they do so remains a mystery. Recent work suggests that Transformers may internally run Gradient Descent (GD), a first-order optimization method, to perform ICL. In this paper, we instead demonstrate that Transformers learn to approximate second-order optimization methods for ICL. For in-context linear regression, Transformers share a similar convergence rate as *Iterative Newton's Method*, both *exponentially* faster than GD. Empirically, predictions from successive Transformer layers closely match different iterations of Newton’s Method linearly, with each middle layer roughly computing 3 iterations; thus, Transformers and Newton’s method converge at roughly the same rate. In contrast, Gradient Descent converges exponentially more slowly. We also show that Transformers can learn in-context on ill-conditioned data, a setting where Gradient Descent struggles but Iterative Newton succeeds. Finally, to corroborate our empirical findings, we prove that Transformers can implement $k$ iterations of Newton's method with $k + \mathcal O(1)$ layers.

This paper studies Generative Flow Networks (GFlowNets), which learn to sample objects proportionally to a given reward function through the trajectory of state transitions. In this work, we observe that GFlowNets tend to under-exploit the high-reward objects due to training on insufficient number of trajectories, which may lead to a large gap between the estimated flow and the (known) reward value. In response to this challenge, we propose a pessimistic backward policy for GFlowNets (PBP-GFN), which maximizes the observed flow to align closely with the true reward for the object. We extensively evaluate PBP-GFN across eight benchmarks, including hyper-grid environment, bag generation, structured set generation, molecular generation, and four RNA sequence generation tasks. In particular, PBP-GFN enhances the discovery of high-reward objects, maintains the diversity of the objects, and consistently outperforms existing methods.

We develop a Mean-Field (MF) view of the learning dynamics of overparametrized Artificial Neural Networks (NN) under distributional symmetries of the data w.r.t. the action of a general compact group $G$. We consider for this a class of generalized shallow NNs given by an ensemble of $N$ multi-layer units, jointly trained using stochastic gradient descent (SGD) and possibly symmetry-leveraging (SL) techniques, such as Data Augmentation (DA), Feature Averaging (FA) or Equivariant Architectures (EA). We introduce the notions of weakly and strongly invariant laws (WI and SI) on the parameter space of each single unit, corresponding, respectively, to $G$-invariant distributions, and to distributions supported on parameters fixed by the group action (which encode EA). This allows us to define symmetric models compatible with taking $N\to\infty$ and give an interpretation of the asymptotic dynamics of DA, FA and EA in terms of Wasserstein Gradient Flows describing their MF limits. When activations respect the group action, we show that, for symmetric data, DA, FA and freely-trained models obey the exact same MF dynamic, which stays in the space of WI parameter laws and attains therein the population risk's minimizer. We also provide a counterexample to the general attainability of such an optimum over SI laws. Despite this, and quite remarkably, we show that the space of SI laws is also preserved by these MF distributional dynamics even when freely trained. This sharply contrasts the finite-$N$ setting, in which EAs are generally not preserved by unconstrained SGD. We illustrate the validity of our findings as $N$ gets larger, in a teacher-student experimental setting, training a student NN to learn from a WI, SI or arbitrary teacher model through various SL schemes. We lastly deduce a data-driven heuristic to discover the largest subspace of parameters supporting SI distributions for a problem, that could be used for designing EA with minimal generalization error.

Generative models at times produce "invalid" outputs, such as images with generation artifacts and unnatural sounds. Validity-constrained distribution learning attempts to address this problem by requiring that the learned distribution have a provably small fraction of its mass in invalid parts of space -- something which standard loss minimization does not always ensure. To this end, a learner in this model can guide the learning via "validity queries", which allow it to ascertain the validity of individual examples. Prior work on this problem takes a worst-case stance, showing that proper learning requires an exponential number of validity queries, and demonstrating an improper algorithm which -- while generating guarantees in a wide-range of settings -- makes a relatively large polynomial number of validity queries. In this work, we take a first step towards characterizing regimes where guaranteeing validity is easier than in the worst-case. We show that when the data distribution lies in the model class and the log-loss is minimized, the number samples required to ensure validity has a weak dependence on the validity requirement. Additionally, we show that when the validity region belongs to a VC-class, a limited number of validity queries are often sufficient.

Image feature extractors are rendered substantially more useful if different views of the same 3D location yield similar features while still being distinct from other locations. A feature extractor that achieves this goal even under significant viewpoint changes must recognise not just semantic categories in a scene, but also understand how different objects relate to each other in three dimensions. Existing work addresses this task by posing it as a patch retrieval problem, training the extracted features to facilitate retrieval of all image patches that project from the same 3D location. However, this approach uses a loss formulation that requires substantial memory and computation resources, limiting its applicability for large-scale training. We present a method for memory-efficient learning of location-consistent features that reformulates and approximates the smooth average precision objective. This novel loss function enables improvements in memory efficiency by three orders of magnitude, mitigating a key bottleneck of previous methods and allowing much larger models to be trained with the same computational resources. We showcase the improved location consistency of our trained feature extractor directly on a multi-view consistency task, as well as the downstream task of scene-stable panoptic segmentation, significantly outperforming previous state-of-the-art.

Understanding objects in 3D at the part level is essential for humans and robots to navigate and interact with the environment. Current datasets for part-level 3D object understanding encompass a limited range of categories. For instance, the ShapeNet-Part and PartNet datasets only include 16, and 24 object categories respectively. The 3DCoMPaT dataset, specifically designed for compositional understanding of parts and materials, contains only 42 object categories. To foster richer and fine-grained part-level 3D understanding, we introduce 3DCoMPaT200, a large-scale dataset tailored for compositional understanding of object parts and materials, with 200 object categories with approximately 5 times larger object vocabulary compared to 3DCoMPaT and almost 4 times larger part categories. Concretely, 3DCoMPaT200 significantly expands upon 3DCoMPaT, featuring 1,031 fine-grained part categories and 293 distinct material classes for compositional application to 3D object parts. Additionally, to address the complexities of compositional 3D modeling, we propose a novel task of Compositional Part Shape Retrieval using ULIP to provide a strong 3D foundational model for 3D Compositional Understanding. This method evaluates the model shape retrieval performance given one, three, or six parts described in text format. These results show that the model's performance improves with an increasing number of style compositions, highlighting the critical role of the compositional dataset. Such results underscore the dataset's effectiveness in enhancing models' capability to understand complex 3D shapes from a compositional perspective. Code and Data can be found here: https://github.com/3DCoMPaT200/3DCoMPaT200/

While diffusion models excel at generating high-quality images, prior work reports a significant performance gap between diffusion and autoregressive (AR) methods in language modeling. In this work, we show that simple masked discrete diffusion is more performant than previously thought. We apply an effective training recipe that improves the performance of masked diffusion models and derive a simplified, Rao-Blackwellized objective that results in additional improvements. Our objective has a simple form—it is a mixture of classical masked language modeling losses—and can be used to train encoder-only language models that admit efficient samplers, including ones that can generate arbitrary lengths of text semi-autoregressively like a traditional language model. On language modeling benchmarks, a range of masked diffusion models trained with modern engineering practices achieves a new state-of-the-art among diffusion models, and approaches AR perplexity. We provide the code, along with a blog post and video tutorial on the project page: https://s-sahoo.com/mdlm

Recent text-based causal methods attempt to mitigate confounding bias by estimating proxies of confounding variables that are partially or imperfectly measured from unstructured text data. These approaches, however, assume analysts have supervised labels of the confounders given text for a subset of instances, a constraint that is sometimes infeasible due to data privacy or annotation costs. In this work, we address settings in which an important confounding variable is completely unobserved. We propose a new causal inference method that uses two instances of pre-treatment text data, infers two proxies using two zero-shot models on the separate instances, and applies these proxies in the proximal g-formula. We prove, under certain assumptions about the instances of text and accuracy of the zero-shot predictions, that our method of inferring text-based proxies satisfies identification conditions of the proximal g-formula while other seemingly reasonable proposals do not. To address untestable assumptions associated with our method and the proximal g-formula, we further propose an odds ratio falsification heuristic that flags when to proceed with downstream effect estimation using the inferred proxies. We evaluate our method in synthetic and semi-synthetic settings---the latter with real-world clinical notes from MIMIC-III and open large language models for zero-shot prediction---and find that our method produces estimates with low bias. We believe that this text-based design of proxies allows for the use of proximal causal inference in a wider range of scenarios, particularly those for which obtaining suitable proxies from structured data is difficult.

Despite its widespread use in neural networks, error backpropagation has faced criticism for its lack of biological plausibility, suffering from issues such as the backward locking problem and the weight transport problem. These limitations have motivated researchers to explore more biologically plausible learning algorithms that could potentially shed light on how biological neural systems adapt and learn. Inspired by the counter-current exchange mechanisms observed in biological systems, we propose counter-current learning (CCL), a biologically plausible framework for credit assignment in deep learning. This framework employs a feedforward network to process input data and a feedback network to process targets, with each network enhancing the other through anti-parallel signal propagation. By leveraging the more informative signals from the bottom layer of the feedback network to guide the updates of the top layer of the feedforward network and vice versa, CCL enables the simultaneous transformation of source inputs to target outputs and the dynamic mutual influence of these transformations. Experimental results on MNIST, FashionMNIST, CIFAR10, CIFAR100, and STL-10 datasets using multi-layer perceptrons and convolutional neural networks demonstrate that CCL achieves comparable performance to other biological plausible algorithms while offering a more biologically realistic learning mechanism. Furthermore, we showcase the applicability of our approach to an autoencoder task, underscoring its potential for unsupervised representation learning. Our work presents a promising direction for biologically inspired and plausible learning algorithms, offering insights into the mechanisms of learning and adaptation in neural networks.

The Schrödinger Bridge (SB) problem offers a powerful framework for combining optimal transport and diffusion models. A promising recent approach to solve the SB problem is the Iterative Markovian Fitting (IMF) procedure, which alternates between Markovian and reciprocal projections of continuous-time stochastic processes. However, the model built by the IMF procedure has a long inference time due to using many steps of numerical solvers for stochastic differential equations. To address this limitation, we propose a novel Discrete-time IMF (D-IMF) procedure in which learning of stochastic processes is replaced by learning just a few transition probabilities in discrete time. Its great advantage is that in practice it can be naturally implemented using the Denoising Diffusion GAN (DD-GAN), an already well-established adversarial generative modeling technique. We show that our D-IMF procedure can provide the same quality of unpaired domain translation as the IMF, using only several generation steps instead of hundreds.