NeurIPS 2024 Papers

Although humans inherently have diverse values, current large language model (LLM) alignment methods often assume that aligning LLMs with the general public’s preferences is optimal. A major challenge in adopting a more individualized approach to LLM alignment is its lack of scalability, as it involves repeatedly acquiring preference data and training new reward models and LLMs for each individual’s preferences. To address these challenges, we propose a new paradigm where users specify what they value most within the system message, steering the LLM’s generation behavior to better align with the user’s intentions. However, a naive application of such an approach is non-trivial since LLMs are typically trained on a uniform system message (e.g., “You are a helpful assistant”), which limits their ability to generalize to diverse, unseen system messages. To improve this generalization, we create Multifaceted Collection, augmenting 66k user instructions into 197k system messages through hierarchical user value combinations. Using this dataset, we train a 7B LLM called Janus and test it on 921 prompts from 5 benchmarks (AlpacaEval 2.0, FLASK, Koala, MT-Bench, and Self-Instruct) by adding system messages that reflect unseen user values. JANUS achieves tie+win rate of 75.2%, 72.4%, and 66.4% against Mistral 7B Instruct v0.2, GPT-3.5 Turbo, and GPT-4, respectively. Unexpectedly, on three benchmarks focused on response helpfulness (AlpacaEval 2.0, MT-Bench, Arena Hard Auto v0.1), JANUS also outperforms LLaMA 3 8B Instruct by a +4.0%p, +0.1%p, +3.0%p margin, underscoring that training with a vast array of system messages could also enhance alignment to the general public’s preference as well. Our code, dataset, benchmark, and models are available at https://lklab.kaist.ac.kr/Janus/.

Providing functionality through articulation and interaction with objects is a key objective in 3D generation. We introduce MIDGArD (Modular Interpretable Diffusion over Graphs for Articulated Designs), a novel diffusion-based framework for articulated 3D asset generation. MIDGArD improves over foundational work in the field by enhancing quality, consistency, and controllability in the generation process. This is achieved through MIDGArD's modular approach that separates the problem into two primary components: structure generation and shape generation. The structure generation module of MIDGArD aims at producing coherent articulation features from noisy or incomplete inputs. It acts on the object's structural and kinematic attributes, represented as features of a graph that are being progressively denoised to issue coherent and interpretable articulation solutions. This denoised graph then serves as an advanced conditioning mechanism for the shape generation module, a 3D generative model that populates each link of the articulated structure with consistent 3D meshes. Experiments show the superiority of MIDGArD on the quality, consistency, and interpretability of the generated assets. Importantly, the generated models are fully simulatable, i.e., can be seamlessly integrated into standard physics engines such as MuJoCo, broadening MIDGArD's applicability to fields such as digital content creation, meta realities, and robotics.

When making decisions under uncertainty, individuals often deviate from rational behavior, which can be evaluated across three dimensions: risk preference, probability weighting, and loss aversion. Given the widespread use of large language models (LLMs) in supporting decision-making processes, it is crucial to assess whether their behavior aligns with human norms and ethical expectations or exhibits potential biases. Although several empirical studies have investigated the rationality and social behavior performance of LLMs, their internal decision-making tendencies and capabilities remain inadequately understood. This paper proposes a framework, grounded in behavioral economics theories, to evaluate the decision-making behaviors of LLMs. With a multiple-choice-list experiment, we initially estimate the degree of risk preference, probability weighting, and loss aversion in a context-free setting for three commercial LLMs: ChatGPT-4.0-Turbo, Claude-3-Opus, and Gemini-1.0-pro. Our results reveal that LLMs generally exhibit patterns similar to humans, such as risk aversion and loss aversion, with a tendency to overweight small probabilities, but there are significant variations in the degree to which these behaviors are expressed across different LLMs. Further, we explore their behavior when embedded with socio-demographic features of human beings, uncovering significant disparities across various demographic characteristics.

Accurate motion forecasting for traffic agents is crucial for ensuring the safety and efficiency of autonomous driving systems in dynamically changing environments. Mainstream methods adopt a one-query-one-trajectory paradigm, where each query corresponds to a unique trajectory for predicting multi-modal trajectories. While straightforward and effective, the absence of detailed representation of future trajectories may yield suboptimal outcomes, given that the agent states dynamically evolve over time. To address this problem, we introduce DeMo, a framework that decouples multi-modal trajectory queries into two types: mode queries capturing distinct directional intentions and state queries tracking the agent's dynamic states over time. By leveraging this format, we separately optimize the multi-modality and dynamic evolutionary properties of trajectories. Subsequently, the mode and state queries are integrated to obtain a comprehensive and detailed representation of the trajectories. To achieve these operations, we additionally introduce combined Attention and Mamba techniques for global information aggregation and state sequence modeling, leveraging their respective strengths. Extensive experiments on both the Argoverse 2 and nuScenes benchmarks demonstrate that our DeMo achieves state-of-the-art performance in motion forecasting. In addition, we will make our code and models publicly available.

We study the performance guarantees of exploration-free greedy algorithms for the linear contextual bandit problem. We introduce a novel condition, named the \textit{Local Anti-Concentration} (LAC) condition, which enables a greedy bandit algorithm to achieve provable efficiency. We show that the LAC condition is satisfied by a broad class of distributions, including Gaussian, exponential, uniform, Cauchy, and Student's~$t$ distributions, along with other exponential family distributions and their truncated variants. This significantly expands the class of distributions under which greedy algorithms can perform efficiently. Under our proposed LAC condition, we prove that the cumulative expected regret of the greedy algorithm for the linear contextual bandit is bounded by $\mathcal{O}(\operatorname{poly} \log T)$. Our results establish the widest range of distributions known to date that allow a sublinear regret bound for greedy algorithms, further achieving a sharp poly-logarithmic regret.

Generating realistic and diverse layouts of furnished indoor 3D scenes unlocks multiple interactive applications impacting a wide range of industries. The inherent complexity of object interactions, the limited amount of available data and the requirement to fulfill spatial constraints all make generative modeling for 3D scene synthesis and arrangement challenging. Current methods address these challenges autoregressively or by using off-the-shelf diffusion objectives by simultaneously predicting all attributes without 3D reasoning considerations. In this paper, we introduce DeBaRA, a score-based model specifically tailored for precise, controllable and flexible arrangement generation in a bounded environment. We argue that the most critical component of a scene synthesis system is to accurately establish the size and position of various objects within a restricted area. Based on this insight, we propose a lightweight conditional score-based model designed with 3D spatial awareness at its core. We demonstrate that by focusing on spatial attributes of objects, a single trained DeBaRA model can be leveraged at test time to perform several downstream applications such as scene synthesis, completion and re-arrangement. Further, we introduce a novel Self Score Evaluation procedure so it can be optimally employed alongside external LLM models. We evaluate our approach through extensive experiments and demonstrate significant improvement upon state-of-the-art approaches in a range of scenarios.

While diffusion models can learn complex distributions, sampling requires a computationally expensive iterative process. Existing distillation methods enable efficient sampling, but have notable limitations, such as performance degradation with very few sampling steps, reliance on training data access, or mode-seeking optimization that may fail to capture the full distribution. We propose EM Distillation (EMD), a maximum likelihood-based approach that distills a diffusion model to a one-step generator model with minimal loss of perceptual quality. Our approach is derived through the lens of Expectation-Maximization (EM), where the generator parameters are updated using samples from the joint distribution of the diffusion teacher prior and inferred generator latents. We develop a reparametrized sampling scheme and a noise cancellation technique that together stabilizes the distillation process. We further reveal an interesting connection of our method with existing methods that minimize mode-seeking KL. EMD outperforms existing one-step generative methods in terms of FID scores on ImageNet-64 and ImageNet-128, and compares favorably with prior work on distilling text-to-image diffusion models.

Molecular relational learning (MRL) is crucial for understanding the interaction behaviors between molecular pairs, a critical aspect of drug discovery and development. However, the large feasible model space of MRL poses significant challenges to benchmarking, and existing MRL frameworks face limitations in flexibility and scope. To address these challenges, avoid repetitive coding efforts, and ensure fair comparison of models, we introduce FlexMol, a comprehensive toolkit designed to facilitate the construction and evaluation of diverse model architectures across various datasets and performance metrics. FlexMol offers a robust suite of preset model components, including 16 drug encoders, 13 protein sequence encoders, 9 protein structure encoders, and 7 interaction layers. With its easy-to-use API and flexibility, FlexMol supports the dynamic construction of over 70, 000 distinct combinations of model architectures. Additionally, we provide detailed benchmark results and code examples to demonstrate FlexMol’s effectiveness in simplifying and standardizing MRL model development and comparison. FlexMol is open-sourced and available at https://github.com/Steven51516/FlexMol.

Inference on large language models (LLMs) can be expensive in terms of the compute and memory costs involved, especially when long sequence lengths are used. In particular, the self-attention mechanism used in LLM inference contributes significantly to these costs, which has sparked an interest in approximating the self-attention computation to reduce such costs. In this work, we propose to approximate self-attention by focusing on the dimensionality of key vectors computed in the attention block. Our analysis reveals that key vectors lie in a significantly lower-dimensional space, consistently across several datasets and models. Exploiting this observation, we propose Loki, a novel sparse attention method that ranks and selects tokens in the KV-cache based on attention scores computed in low-dimensional space. Our evaluations show that Loki is able to speed up the attention computation due to reduced data movement (load/store) and compute costs while maintaining the efficacy of the models better than other popular approximation methods.

Existing ML benchmarks lack the depth and diversity of annotations needed for evaluating models on business process management (BPM) tasks. BPM is the practice of documenting, measuring, improving, and automating enterprise workflows. However, research has focused almost exclusively on one task -- full end-to-end automation using agents based on multimodal foundation models (FMs) like GPT-4. This focus on automation ignores the reality of how most BPM tools are applied today -- simply documenting the relevant workflow takes 60% of the time of the typical process optimization project. To address this gap we present WONDERBREAD, the first benchmark for evaluating multimodal FMs on BPM tasks beyond automation. Our contributions are: (1) a dataset containing 2928 documented workflow demonstrations; (2) 6 novel BPM tasks sourced from real-world applications ranging from workflow documentation to knowledge transfer to process improvement; and (3) an automated evaluation harness. Our benchmark shows that while state-of-the-art FMs can automatically generate documentation (e.g. recalling 88% of the steps taken in a video demonstration of a workflow), they struggle to re-apply that knowledge towards finer-grained validation of workflow completion (F1 < 0.3). We hope WONDERBREAD encourages the development of more "human-centered" AI tooling for enterprise applications and furthers the exploration of multimodal FMs for the broader universe of BPM tasks. We publish our dataset and experiments here: https://github.com/HazyResearch/wonderbread

We study a class of optimization problems motivated by automating the design and update of AI systems like coding assistants, robots, and copilots. AutoDiff frameworks, like PyTorch, enable efficient end-to-end optimization of differentiable systems. However, general computational workflows can be non-differentiable and involve rich feedback (e.g. console output or user’s responses), heterogeneous parameters (e.g. prompts, codes), and intricate objectives (beyond maximizing a score). We investigate end-to-end generative optimization – using generative models such as LLMs within the optimizer for automatic updating of general computational workflows. We discover that workflow execution traces are akin to back-propagated gradients in AutoDiff and can provide key information to interpret feedback for efficient optimization. Formally, we frame a new mathematical setup, Optimization with Trace Oracle (OPTO). In OPTO, an optimizer receives an execution trace along with feedback on the computed output and updates parameters iteratively. We provide a Python library, Trace, that efficiently converts a workflow optimization problem into an OPTO instance using PyTorch-like syntax. Using Trace, we develop a general LLM-based generative optimizer called OptoPrime. In empirical studies, we find that OptoPrime is capable of first-order numerical optimization, prompt optimization, hyper-parameter tuning, robot controller design, code debugging, etc., and is often competitive with specialized optimizers for each domain. We envision Trace as an open research platform for devising novel generative optimizers and developing the next generation of interactive learning agents. Website: https://microsoft.github.io/Trace/.

Parameter-efficient finetuning (PEFT) methods effectively adapt large language models (LLMs) to diverse downstream tasks, reducing storage and GPU memory demands. Despite these advantages, several applications pose new challenges to PEFT beyond mere parameter efficiency. One notable challenge involves the efficient deployment of LLMs equipped with multiple task- or user-specific adapters, particularly when different adapters are needed for distinct requests within the same batch. Another challenge is the interpretability of LLMs, which is crucial for understanding how LLMs function. Previous studies introduced various approaches to address different challenges. In this paper, we introduce a novel method, RoAd, which employs a straightforward 2D rotation to adapt LLMs and addresses all the above challenges: (1) RoAd is remarkably parameter-efficient, delivering optimal performance on GLUE, eight commonsense reasoning tasks and four arithmetic reasoning tasks with <0.1% trainable parameters; (2) RoAd facilitates the efficient serving of requests requiring different adapters within a batch, with an overhead comparable to element-wise multiplication instead of batch matrix multiplication; (3) RoAd enhances LLM's interpretability through integration within a framework of distributed interchange intervention, demonstrated via composition experiments.

Vision-and-Language Navigation (VLN) requires an agent to dynamically explore environments following natural language. The VLN agent, closely integrated into daily lives, poses a substantial threat to the security of privacy and property upon the occurrence of malicious behavior. However, this serious issue has long been overlooked. In this paper, we pioneer the exploration of an object-aware backdoored VLN, achieved by implanting object-aware backdoors during the training phase. Tailored to the unique VLN nature of cross-modality and continuous decision-making, we propose a novel backdoored VLN paradigm: IPR Backdoor. This enables the agent to act in abnormal behavior once encountering the object triggers during language-guided navigation in unseen environments, thereby executing an attack on the target scene. Experiments demonstrate the effectiveness of our method in both physical and digital spaces across different VLN agents, as well as its robustness to various visual and textual variations. Additionally, our method also well ensures navigation performance in normal scenarios with remarkable stealthiness.

Reinforcement Learning from Human Feedback (RLHF) has become the standard approach for aligning Large Language Models (LLMs) with human preferences, allowing LLMs to demonstrate remarkable abilities in various tasks. Existing methods work by emulating the human preference at the single decision (turn) level, limiting their capabilities in settings that require planning or multi-turn interactions to achieve a long-term goal. In this paper, we address this issue by developing novel methods for Reinforcement Learning (RL) from preference feedback between two full multi-turn conversations. In the tabular setting, we present a novel mirror-descent-based policy optimization algorithm for the general multi-turn preference-based RL problem, and prove its convergence to Nash equilibrium. To evaluate performance, we create a new environment, Education Dialogue, where a teacher agent guides a student in learning a random topic, and show that a deep RL variant of our algorithm outperforms RLHF baselines. Finally, we show that in an environment with explicit rewards, our algorithm recovers the same performance as a reward-based RL baseline, despite relying solely on a weaker preference signal.

Real-world offline datasets are often subject to data corruptions (such as noise or adversarial attacks) due to sensor failures or malicious attacks. Despite advances in robust offline reinforcement learning (RL), existing methods struggle to learn robust agents under high uncertainty caused by the diverse corrupted data (i.e., corrupted states, actions, rewards, and dynamics), leading to performance degradation in clean environments. To tackle this problem, we propose a novel robust variational Bayesian inference for offline RL (TRACER). It introduces Bayesian inference for the first time to capture the uncertainty via offline data for robustness against all types of data corruptions. Specifically, TRACER first models all corruptions as the uncertainty in the action-value function. Then, to capture such uncertainty, it uses all offline data as the observations to approximate the posterior distribution of the action-value function under a Bayesian inference framework. An appealing feature of TRACER is that it can distinguish corrupted data from clean data using an entropy-based uncertainty measure, since corrupted data often induces higher uncertainty and entropy. Based on the aforementioned measure, TRACER can regulate the loss associated with corrupted data to reduce its influence, thereby enhancing robustness and performance in clean environments. Experiments demonstrate that TRACER significantly outperforms several state-of-the-art approaches across both individual and simultaneous data corruptions.

Incomplete spatio-temporal data in real-world has spawned many research. However, existing methods often utilize iterative message-passing across temporal and spatial dimensions, resulting in substantial information loss and high computational cost. We provide a theoretical analysis revealing that such iterative models are not only susceptible to data sparsity but also to graph sparsity, causing unstable performances on different datasets. To overcome these limitations, we introduce a novel method named One-step Propagation and Confidence-based Refinement (OPCR). In the first stage, OPCR leverages inherent spatial and temporal relationships by employing sparse attention mechanism. These modules propagate limited observations directly to the global context through one-step imputation, which are theoretically effected only by data sparsity. Following this, we assign confidence levels to the initial imputations by correlating missing data with valid data. This confidence-based propagation refines the seperate spatial and temporal imputation results through spatio-temporal dependencies. We evaluate the proposed model across various downstream tasks involving highly sparse spatio-temporal data. Empirical results indicate that our model outperforms state-of-the-art imputation methods, demonstrating its superior effectiveness and robustness.

Neural functional networks (NFNs) have recently gained significant attention due to their diverse applications, ranging from predicting network generalization and network editing to classifying implicit neural representation. Previous NFN designs often depend on permutation symmetries in neural networks' weights, which traditionally arise from the unordered arrangement of neurons in hidden layers. However, these designs do not take into account the weight scaling symmetries of $\operatorname{ReLU}$ networks, and the weight sign flipping symmetries of $\operatorname{sin}$ or $\operatorname{Tanh}$ networks. In this paper, we extend the study of the group action on the network weights from the group of permutation matrices to the group of monomial matrices by incorporating scaling/sign-flipping symmetries. Particularly, we encode these scaling/sign-flipping symmetries by designing our corresponding equivariant and invariant layers. We name our new family of NFNs the Monomial Matrix Group Equivariant Neural Functional Networks (Monomial-NFN). Because of the expansion of the symmetries, Monomial-NFN has much fewer independent trainable parameters compared to the baseline NFNs in the literature, thus enhancing the model's efficiency. Moreover, for fully connected and convolutional neural networks, we theoretically prove that all groups that leave these networks invariant while acting on their weight spaces are some subgroups of the monomial matrix group. We provide empirical evidences to demonstrate the advantages of our model over existing baselines, achieving competitive performance and efficiency. The code is publicly available at https://github.com/MathematicalAI-NUS/Monomial-NFN.

This paper presents a new gradient flow dissipation geometry over non-negative and probability measures. This is motivated by a principled construction that combines the unbalanced optimal transport and interaction forces modeled by reproducing kernels. Using a precise connection between the Hellinger geometry and the maximum mean discrepancy (MMD), we propose the interaction-force transport (IFT) gradient flows and its spherical variant via an infimal convolution of the Wasserstein and spherical MMD tensors. We then develop a particle-based optimization algorithm based on the JKO-splitting scheme of the mass-preserving spherical IFT gradient flows. Finally, we provide both theoretical global exponential convergence guarantees and improved empirical simulation results for applying the IFT gradient flows to the sampling task of MMD-minimization. Furthermore, we prove that the spherical IFT gradient flow enjoys the best of both worlds by providing the global exponential convergence guarantee for both the MMD and KL energy.

Algorithms for playing in Stackelberg games have been deployed in real-world domains including airport security, anti-poaching efforts, and cyber-crime prevention. However, these algorithms often fail to take into consideration the additional information available to each player (e.g. traffic patterns, weather conditions, network congestion), a salient feature of reality which may significantly affect both players' optimal strategies. We formalize such settings as Stackelberg games with side information, in which both players observe an external context before playing. The leader commits to a (context-dependent) strategy, and the follower best-responds to both the leader's strategy and the context. We focus on the online setting in which a sequence of followers arrive over time, and the context may change from round-to-round. In sharp contrast to the non-contextual version, we show that it is impossible for the leader to achieve good performance (measured by regret) in the full adversarial setting. Motivated by our impossibility result, we show that no-regret learning is possible in two natural relaxations: the setting in which the sequence of followers is chosen stochastically and the sequence of contexts is adversarial, and the setting in which the sequence of contexts is stochastic and the sequence of followers is chosen by an adversary.