OpenRaiser/Intern-Atlas huggingface dataset:
Score Distillation via Reparametrized DDIM
Venue: Conference NeurIPS 2024
Year: 2024

While 2D diffusion models generate realistic, high-detail images, 3D shape generation methods like Score Distillation Sampling (SDS) built on these 2D diffusion models produce cartoon-like, over-smoothed shapes. To help explain this discrepancy, we show that the image guidance used in Score Distillation can be understood as the velocity field of a 2D denoising generative process, up to the choice of a noise term. In particular, after a change of variables, SDS resembles a high-variance version of Denoising Diffusion Implicit Models (DDIM) with a differently-sampled noise term: SDS introduces noise i.i.d. randomly at each step, while DDIM infers it from the previous noise predictions. This excessive variance can lead to over-smoothing and unrealistic outputs. We show that a better noise approximation can be recovered by inverting DDIM in each SDS update step. This modification makes SDS's generative process for 2D images almost identical to DDIM. In 3D, it removes over-smoothing, preserves higher-frequency detail, and brings the generation quality closer to that of 2D samplers. Experimentally, our method achieves better or similar 3D generation quality compared to other state-of-the-art Score Distillation methods, all without training additional neural networks or multi-view supervision, and providing useful insights into relationship between 2D and 3D asset generation with diffusion models.
UltraMedical: Building Specialized Generalists in Biomedicine
Venue: Conference NeurIPS 2024
Year: 2024

Large Language Models (LLMs) have demonstrated remarkable capabilities across various domains and are moving towards more specialized areas. Recent advanced proprietary models such as GPT-4 and Gemini have achieved significant advancements in biomedicine, which have also raised privacy and security challenges. The construction of specialized generalists hinges largely on high-quality datasets, enhanced by techniques like supervised fine-tuning and reinforcement learning from human or AI feedback, and direct preference optimization. However, these leading technologies (e.g., preference learning) are still significantly limited in the open source community due to the scarcity of specialized data. In this paper, we present the UltraMedical collections, which consist of high-quality manual and synthetic datasets in the biomedicine domain, featuring preference annotations across multiple advanced LLMs. By utilizing these datasets, we fine-tune a suite of specialized medical models based on Llama-3 series, demonstrating breathtaking capabilities across various medical benchmarks. Moreover, we develop powerful reward models skilled in biomedical and general reward benchmark, enhancing further online preference learning within the biomedical LLM community. Datasets and models are available at https://github.com/TsinghuaC3I/UltraMedical
Newton Losses: Using Curvature Information for Learning with Differentiable Algorithms
Venue: Conference NeurIPS 2024
Year: 2024

When training neural networks with custom objectives, such as ranking losses and shortest-path losses, a common problem is that they are, per se, non-differentiable. A popular approach is to continuously relax the objectives to provide gradients, enabling learning. However, such differentiable relaxations are often non-convex and can exhibit vanishing and exploding gradients, making them (already in isolation) hard to optimize. Here, the loss function poses the bottleneck when training a deep neural network. We present Newton Losses, a method for improving the performance of existing hard to optimize losses by exploiting their second-order information via their empirical Fisher and Hessian matrices. Instead of training the neural network with second-order techniques, we only utilize the loss function's second-order information to replace it by a Newton Loss, while training the network with gradient descent. This makes our method computationally efficient. We apply Newton Losses to eight differentiable algorithms for sorting and shortest-paths, achieving significant improvements for less-optimized differentiable algorithms, and consistent improvements, even for well-optimized differentiable algorithms.
Capturing the denoising effect of PCA via compression ratio
Venue: Conference NeurIPS 2024
Year: 2024

Principal component analysis (PCA) is one of the most fundamental tools in machine learning with broad use as a dimensionality reduction and denoising tool. In the later setting, while PCA is known to be effective at subspace recovery and is proven to aid clustering algorithms in some specific settings, its improvement of noisy data is still not well quantified in general. In this paper, we propose a novel metric called \emph{compression ratio} to capture the effect of PCA on high-dimensional noisy data. We show that, for data with \emph{underlying community structure}, PCA significantly reduces the distance of data points belonging to the same community while reducing inter-community distance relatively mildly. We explain this phenomenon through both theoretical proofs and experiments on real-world data. Building on this new metric, we design a straightforward algorithm that could be used to detect outliers. Roughly speaking, we argue that points that have a \emph{lower variance of compression ratio} do not share a \emph{common signal} with others (hence could be considered outliers). We provide theoretical justification for this simple outlier detection algorithm and use simulations to demonstrate that our method is competitive with popular outlier detection tools. Finally, we run experiments on real-world high-dimension noisy data (single-cell RNA-seq) to show that removing points from these datasets via our outlier detection method improves the accuracy of clustering algorithms. Our method is very competitive with popular outlier detection tools in this task.
Automated Multi-level Preference for MLLMs
Venue: Conference NeurIPS 2024
Year: 2024

Current multimodal Large Language Models (MLLMs) suffer from ``hallucination'', occasionally generating responses that are not grounded in the input images. To tackle this challenge, one promising path is to utilize reinforcement learning from human feedback (RLHF), which steers MLLMs towards learning superior responses while avoiding inferior ones. We rethink the common practice of using binary preferences (i.e., superior, inferior), and find that adopting multi-level preferences (e.g., superior, medium, inferior) is better for two benefits: 1) It narrows the gap between adjacent levels, thereby encouraging MLLMs to discern subtle differences. 2) It further integrates cross-level comparisons (beyond adjacent-level comparisons), thus providing a broader range of comparisons with hallucination examples. To verify our viewpoint, we present the Automated Multi-level Preference (AMP) framework for MLLMs. To facilitate this framework, we first develop an automated dataset generation pipeline that provides high-quality multi-level preference datasets without any human annotators. Furthermore, we design the Multi-level Direct Preference Optimization (MDPO) algorithm to robustly conduct complex multi-level preference learning. Additionally, we propose a new hallucination benchmark, MRHal-Bench. Extensive experiments across public hallucination and general benchmarks, as well as our MRHal-Bench, demonstrate the effectiveness of our proposed method. Code is available at https://github.com/takomc/amp.
LINGOLY: A Benchmark of Olympiad-Level Linguistic Reasoning Puzzles in Low Resource and Extinct Languages
Venue: Conference NeurIPS 2024
Year: 2024

In this paper, we present the LingOly benchmark, a novel benchmark for advanced reasoning abilities in large language models. Using challenging Linguistic Olympiad puzzles, we evaluate (i) capabilities for in-context identification and generalisation of linguistic patterns in very low-resource or extinct languages, and (ii) abilities to follow complex task instructions. The LingOly benchmark covers more than 90 mostly low-resource languages, minimising issues of data contamination, and contains 1,133 problems across 6 formats and 5 levels of human difficulty. We assess performance with both direct accuracy and comparison to a no-context baseline to penalise memorisation. Scores from 11 state-of-the-art LLMs demonstrate the benchmark to be challenging, and models perform poorly on the higher difficulty problems. On harder problems, even the top model only achieved 38.7% accuracy, a 24.7% improvement over the no-context baseline. Large closed models typically outperform open models, and in general, the higher resource the language, the better the scores. These results indicate, in absence of memorisation, true multi-step out-of-domain reasoning remains a challenge for current language models.
Unified Gradient-Based Machine Unlearning with Remain Geometry Enhancement
Venue: Conference NeurIPS 2024
Year: 2024

Machine unlearning (MU) has emerged to enhance the privacy and trustworthiness of deep neural networks. Approximate MU is a practical method for large-scale models. Our investigation into approximate MU starts with identifying the steepest descent direction, minimizing the output Kullback-Leibler divergence to exact MU inside a parameters' neighborhood. This probed direction decomposes into three components: weighted forgetting gradient ascent, fine-tuning retaining gradient descent, and a weight saliency matrix. Such decomposition derived from Euclidean metric encompasses most existing gradient-based MU methods. Nevertheless, adhering to Euclidean space may result in sub-optimal iterative trajectories due to the overlooked geometric structure of the output probability space. We suggest embedding the unlearning update into a manifold rendered by the remaining geometry, incorporating second-order Hessian from the remaining data. It helps prevent effective unlearning from interfering with the retained performance. However, computing the second-order Hessian for large-scale models is intractable. To efficiently leverage the benefits of Hessian modulation, we propose a fast-slow parameter update strategy to implicitly approximate the up-to-date salient unlearning direction. Free from specific modal constraints, our approach is adaptable across computer vision unlearning tasks, including classification and generation. Extensive experiments validate our efficacy and efficiency. Notably, our method successfully performs class-forgetting on ImageNet using DiT and forgets a class on CIFAR-10 using DDPM in just 50 steps, compared to thousands of steps required by previous methods.
ReactZyme: A Benchmark for Enzyme-Reaction Prediction
Venue: Conference NeurIPS 2024
Year: 2024

Enzymes, with their specific catalyzed reactions, are necessary for all aspects of life, enabling diverse biological processes and adaptations. Predicting enzyme functions is essential for understanding biological pathways, guiding drug development, enhancing bioproduct yields, and facilitating evolutionary studies. Addressing the inherent complexities, we introduce a new approach to annotating enzymes based on their catalyzed reactions. This method provides detailed insights into specific reactions and is adaptable to newly discovered reactions, diverging from traditional classifications by protein family or expert-derived reaction classes. We employ machine learning algorithms to analyze enzyme reaction datasets, delivering a much more refined view on the functionality of enzymes. Our evaluation leverages the largest enzyme-reaction dataset to date, derived from the SwissProt and Rhea databases with entries up to January 8, 2024. We frame the enzyme-reaction prediction as a retrieval problem, aiming to rank enzymes by their catalytic ability for specific reactions. With our model, we can recruit proteins for novel reactions and predict reactions in novel proteins, facilitating enzyme discovery and function annotation (https://github.com/WillHua127/ReactZyme).
Policy Mirror Descent with Lookahead
Venue: Conference NeurIPS 2024
Year: 2024

Policy Mirror Descent (PMD) stands as a versatile algorithmic framework encompassing several seminal policy gradient algorithms such as natural policy gradient, with connections with state-of-the-art reinforcement learning (RL) algorithms such as TRPO and PPO. PMD can be seen as a soft Policy Iteration algorithm implementing regularized 1-step greedy policy improvement. However, 1-step greedy policies might not be the best choice and recent remarkable empirical successes in RL such as AlphaGo and AlphaZero have demonstrated that greedy approaches with respect to multiple steps outperform their 1-step counterpart. In this work, we propose a new class of PMD algorithms called $h$-PMD which incorporates multi-step greedy policy improvement with lookahead depth $h$ to the PMD update rule. To solve discounted infinite horizon Markov Decision Processes with discount factor $γ$, we show that $h$-PMD which generalizes the standard PMD enjoys a faster dimension-free $γ^h$-linear convergence rate, contingent on the computation of multi-step greedy policies. We propose an inexact version of $h$-PMD where lookahead action values are estimated. Under a generative model, we establish a sample complexity for $h$-PMD which improves over prior work. Finally, we extend our result to linear function approximation to scale to large state spaces. Under suitable assumptions, our sample complexity only involves dependence on the dimension of the feature map space instead of the state space size.
Generalization of Hamiltonian algorithms
Venue: Conference NeurIPS 2024
Year: 2024

The paper proves generalization results for a class of stochastic learning algorithms. The method applies whenever the algorithm generates an absolutely continuous distribution relative to some a-priori measure and the Radon Nikodym derivative has subgaussian concentration. Applications are bounds for the Gibbs algorithm and randomizations of stable deterministic algorithms as well as PAC-Bayesian bounds with data-dependent priors.
Constrained Diffusion Models via Dual Training
Venue: Conference NeurIPS 2024
Year: 2024

Diffusion models have attained prominence for their ability to synthesize a probability distribution for a given dataset via a diffusion process, enabling the generation of new data points with high fidelity. However, diffusion processes are prone to generating samples that reflect biases in a training dataset. To address this issue, we develop constrained diffusion models by imposing diffusion constraints based on desired distributions that are informed by requirements. Specifically, we cast the training of diffusion models under requirements as a constrained distribution optimization problem that aims to reduce the distribution difference between original and generated data while obeying constraints on the distribution of generated data. We show that our constrained diffusion models generate new data from a mixture data distribution that achieves the optimal trade-off among objective and constraints. To train constrained diffusion models, we develop a dual training algorithm and characterize the optimality of the trained constrained diffusion model. We empirically demonstrate the effectiveness of our constrained models in two constrained generation tasks: (i) we consider a dataset with one or more underrepresented classes where we train the model with constraints to ensure fairly sampling from all classes during inference; (ii) we fine-tune a pre-trained diffusion model to sample from a new dataset while avoiding overfitting.
DAPE: Data-Adaptive Positional Encoding for Length Extrapolation
Venue: Conference NeurIPS 2024
Year: 2024

Positional encoding plays a crucial role in transformers, significantly impacting model performance and length generalization. Prior research has introduced absolute positional encoding (APE) and relative positional encoding (RPE) to distinguish token positions in given sequences. However, both APE and RPE remain fixed after model training regardless of input data, limiting their adaptability and flexibility. Hence, we expect that the desired positional encoding should be data-adaptive and can be dynamically adjusted with the given attention. In this paper, we propose a Data-Adaptive Positional Encoding (DAPE) method, which dynamically and semantically adjusts based on input context and learned fixed priors. Experimental validation on real-world datasets (Arxiv, Books3, and CHE) demonstrates that DAPE enhances model performances in terms of trained length and length generalization, where the improvements are statistically significant. The model visualization suggests that our model can keep both local and anti-local information. Finally, we successfully train the model on sequence length 128 and achieve better performance at evaluation sequence length 8192, compared with other static positional encoding methods, revealing the benefit of the adaptive positional encoding method.
LLM-ESR: Large Language Models Enhancement for Long-tailed Sequential Recommendation
Venue: Conference NeurIPS 2024
Year: 2024

Sequential recommender systems (SRS) aim to predict users' subsequent choices based on their historical interactions and have found applications in diverse fields such as e-commerce and social media. However, in real-world systems, most users interact with only a handful of items, while the majority of items are seldom consumed. These two issues, known as the long-tail user and long-tail item challenges, often pose difficulties for existing SRS. These challenges can adversely affect user experience and seller benefits, making them crucial to address. Though a few works have addressed the challenges, they still struggle with the seesaw or noisy issues due to the intrinsic scarcity of interactions. The advancements in large language models (LLMs) present a promising solution to these problems from a semantic perspective. As one of the pioneers in this field, we propose the Large Language Models Enhancement framework for Sequential Recommendation (LLM-ESR). This framework utilizes semantic embeddings derived from LLMs to enhance SRS without adding extra inference load from LLMs. To address the long-tail item challenge, we design a dual-view modeling framework that combines semantics from LLMs and collaborative signals from conventional SRS. For the long-tail user challenge, we propose a retrieval augmented self-distillation method to enhance user preference representation using more informative interactions from similar users. To verify the effectiveness and versatility of our proposed enhancement framework, we conduct extensive experiments on three real-world datasets using three popular SRS models. The results show that our method surpasses existing baselines consistently, and benefits long-tail users and items especially. The implementation code is available at https://github.com/Applied-Machine-Learning-Lab/LLM-ESR.
Achieving Tractable Minimax Optimal Regret in Average Reward MDPs
Venue: Conference NeurIPS 2024
Year: 2024

In recent years, significant attention has been directed towards learning average-reward Markov Decision Processes (MDPs). However, existing algorithms either suffer from sub-optimal regret guarantees or computational inefficiencies. In this paper, we present the first tractable algorithm with minimax optimal regret of $\widetilde{\mathrm{O}}(\sqrt{\mathrm{sp}(h^*) S A T})$, where $\mathrm{sp}(h^*)$ is the span of the optimal bias function $h^*$, $S \times A$ is the size of the state-action space and $T$ the number of learning steps. Remarkably, our algorithm does not require prior information on $\mathrm{sp}(h^*)$. Our algorithm relies on a novel subroutine, Projected Mitigated Extended Value Iteration (PMEVI), to compute bias-constrained optimal policies efficiently. This subroutine can be applied to various previous algorithms to improve regret bounds.
Fast samplers for Inverse Problems in Iterative Refinement models
Venue: Conference NeurIPS 2024
Year: 2024

Constructing fast samplers for unconditional diffusion and flow-matching models has received much attention recently; however, existing methods for solving inverse problems, such as super-resolution, inpainting, or deblurring, still require hundreds to thousands of iterative steps to obtain high-quality results. We propose a plug-and-play framework for constructing efficient samplers for inverse problems, requiring only pre-trained diffusion or flow-matching models. We present Conditional Conjugate Integrators, which leverage the specific form of the inverse problem to project the respective conditional diffusion/flow dynamics into a more amenable space for sampling. Our method complements popular posterior approximation methods for solving inverse problems using diffusion/flow models. We evaluate the proposed method's performance on various linear image restoration tasks across multiple datasets, employing diffusion and flow-matching models. Notably, on challenging inverse problems like 4x super-resolution on the ImageNet dataset, our method can generate high-quality samples in as few as 5 conditional sampling steps and outperforms competing baselines requiring 20-1000 steps. Our code will be publicly available at https://github.com/mandt-lab/c-pigdm
Advancing Spiking Neural Networks for Sequential Modeling with Central Pattern Generators
Venue: Conference NeurIPS 2024
Year: 2024

Spiking neural networks (SNNs) represent a promising approach to developing artificial neural networks that are both energy-efficient and biologically plausible. However, applying SNNs to sequential tasks, such as text classification and time-series forecasting, has been hindered by the challenge of creating an effective and hardware-friendly spike-form positional encoding (PE) strategy. Drawing inspiration from the central pattern generators (CPGs) in the human brain, which produce rhythmic patterned outputs without requiring rhythmic inputs, we propose a novel PE technique for SNNs, termed CPG-PE. We demonstrate that the commonly used sinusoidal PE is mathematically a specific solution to the membrane potential dynamics of a particular CPG. Moreover, extensive experiments across various domains, including time-series forecasting, natural language processing, and image classification, show that SNNs with CPG-PE outperform their conventional counterparts. Additionally, we perform analysis experiments to elucidate the mechanism through which SNNs encode positional information and to explore the function of CPGs in the human brain. This investigation may offer valuable insights into the fundamental principles of neural computation. Our code is available at https://github.com/microsoft/SeqSNN.
Evaluating the World Model Implicit in a Generative Model
Venue: Conference NeurIPS 2024
Year: 2024

Recent work suggests that large language models may implicitly learn world models. How should we assess this possibility? We formalize this question for the case where the underlying reality is governed by a deterministic finite automaton. This includes problems as diverse as simple logical reasoning, geographic navigation, game-playing, and chemistry. We propose new evaluation metrics for world model recovery inspired by the classic Myhill-Nerode theorem from language theory. We illustrate their utility in three domains: game playing, logic puzzles, and navigation. In all domains, the generative models we consider do well on existing diagnostics for assessing world models, but our evaluation metrics reveal their world models to be far less coherent than they appear. Such incoherence creates fragility: using a generative model to solve related but subtly different tasks can lead to failures. Building generative models that meaningfully capture the underlying logic of the domains they model would be immensely valuable; our results suggest new ways to assess how close a given model is to that goal.