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Deep Learning · Large Language Models

Raeid Saqur, Anastasis Kratsios, Florian Krach, Yannick Limmer, Blanka Horvath, Frank Rudzicz

We propose MoE-F — a formalized mechanism for combining N pre-trained expert Large Language Models (LLMs) in online time-series prediction tasks by adaptively forecasting the best weighting of LLM predictions at every time step. Our mechanism leverages the conditional information in each expert's running performance to forecast the best combination of LLMs for predicting the time series in its next step. Diverging from static (learned) Mixture of Experts (MoE) methods, our approach employs time-adaptive stochastic filtering techniques to combine experts. By framing the expert selection problem as a finite state-space, continuous-time Hidden Markov model (HMM), we can leverage the Wohman-Shiryaev filter. Our approach first constructs N parallel filters corresponding to each of the N individual LLMs. Each filter proposes its best combination of LLMs, given the information that they have access to. Subsequently, the N filter outputs are optimally aggregated to maximize their robust predictive power, and this update is computed efficiently via a closed-form expression, thus generating our ensemble predictor.Our contributions are:- **(I)** the MoE-F algorithm — deployable as a plug-and-play filtering harness,- **(II)** theoretical optimality guarantees of the proposed filtering-based gating algorithm (via optimality guarantees for its parallel Bayesian filtering and its robust aggregation steps), and- **(III)** empirical evaluation and ablative results using state-of-the-art foundational and MoE LLMs on a real-world _Financial Market Movement_ task where MoE-F attains a remarkable 17% absolute and 48.5% relative F1 measure improvement over the next best performing individual LLM expert predicting short-horizon market movement based on streaming news. Further, we provide empirical evidence of substantial performance gains in applying MoE-F over specialized models in the _long-horizon time-series forecasting_ domain. Code available on github: https://github.com/raeidsaqur/moe-f

Deep Learning · Large Language Models

Colin White, Samuel Dooley, Manley Roberts, Arka Pal, Benjamin Feuer, Siddhartha Jain, Ravid Shwartz-Ziv, Neel Jain, Khalid Saifullah, Sreemanti Dey 等

Test set contamination, wherein test data from a benchmark ends up in a newer model's training set, is a well-documented obstacle for fair LLM evaluation and can quickly render benchmarks obsolete. To mitigate this, many recent benchmarks crowdsource new prompts and evaluations from human or LLM judges; however, these can introduce significant biases, and break down when scoring hard questions. In this work, we introduce a new benchmark for LLMs designed to be resistant to both test set contamination and the pitfalls of LLM judging and human crowdsourcing. We release LiveBench, the first benchmark that (1) contains frequently-updated questions from recent information sources, (2) scores answers automatically according to objective ground-truth values, and (3) contains a wide variety of challenging tasks, spanning math, coding, reasoning, language, instruction following, and data analysis. To achieve this, LiveBench contains questions that are based on recently-released math competitions, arXiv papers, news articles, and datasets, and it contains harder, contamination-limited versions of tasks from previous benchmarks such as Big-Bench Hard, AMPS, and IFEval. We evaluate many prominent closed-source models, as well as dozens of open-source models ranging from 0.5B to 405B in size. LiveBench is difficult, with top models achieving below 70% accuracy. We release all questions, code, and model answers. Questions are added and updated on a monthly basis, and we release new tasks and harder versions of tasks over time so that LiveBench can distinguish between the capabilities of LLMs as they improve in the future. We welcome community engagement and collaboration for expanding the benchmark tasks and models.

Deep Learning · Generative Models and Autoencoders

Rayhan Zirvi, Bahareh Tolooshams, anima anandkumar

Recent advancements in diffusion models have been effective in learning data priors for solving inverse problems. They leverage diffusion sampling steps for inducing a data prior while using a measurement guidance gradient at each step to impose data consistency. For general inverse problems, approximations are needed when an unconditionally trained diffusion model is used since the measurement likelihood is intractable, leading to inaccurate posterior sampling. In other words, due to their approximations, these methods fail to preserve the generation process on the data manifold defined by the diffusion prior, leading to artifacts in applications such as image restoration. To enhance the performance and robustness of diffusion models in solving inverse problems, we propose Diffusion State-Guided Projected Gradient (DiffStateGrad), which projects the measurement gradient onto a subspace that is a low-rank approximation of an intermediate state of the diffusion process. DiffStateGrad, as a module, can be added to a wide range of diffusion-based inverse solvers to improve the preservation of the diffusion process on the prior manifold and filter out artifact-inducing components. We highlight that DiffStateGrad improves the robustness of diffusion models in terms of the choice of measurement guidance step size and noise while improving the worst-case performance. Finally, we demonstrate that DiffStateGrad improves upon the state-of-the-art on linear and nonlinear image restoration inverse problems. Our code is available at https://github.com/Anima-Lab/DiffStateGrad.

Deep Learning · Other Representation Learning

Vlad Sobal, Mark Ibrahim, Randall Balestriero, Vivien Cabannes, Diane Bouchacourt, Pietro Astolfi, Kyunghyun Cho, Yann LeCun

Learning good representations involves capturing the diverse ways in which data samples relate. Contrastive loss—an objective matching related samples—underlies methods from self-supervised to multimodal learning. Contrastive losses, however, can be viewed more broadly as modifying a similarity graph to indicate how samples should relate in the embedding space. This view reveals a shortcoming in contrastive learning: the similarity graph is binary, as only one sample is the related positive sample. Crucially, similarities \textit{across} samples are ignored. Based on this observation, we revise the standard contrastive loss to explicitly encode how a sample relates to others. We experiment with this new objective, called $\mathbb{X}$-Sample Contrastive, to train vision models based on similarities in class or text caption descriptions.Our study spans three scales: ImageNet-1k with 1 million, CC3M with 3 million, and CC12M with 12 million samples. The representations learned via our objective outperform both contrastive self-supervised and vision-language models trained on the same data across a range of tasks. When training on CC12M, we outperform CLIP by $0.6\%$ on both ImageNet and ImageNet Real. Our objective appears to work particularly well in lower-data regimes, with gains over CLIP of $17.2\%$ on ImageNet and $18.0\%$ on ImageNet Real when training with CC3M. Finally, our objective encourages the model to learn representations that separate objects from their attributes and backgrounds, with gains of $3.3$-$5.6$\% over CLIP on ImageNet9. The proposed method takes a step towards developing richer learning objectives for understanding sample relations in foundation models.

Social Aspects · Trustworthy Machine Learning

Yangsibo Huang, Daogao Liu, Lynn Chua, Badih Ghazi, Pritish Kamath, Ravi Kumar, Pasin Manurangsi, Milad Nasr, Amer Sinha, Chiyuan Zhang

Machine unlearning algorithms, designed for selective removal of training data from models, have emerged as a promising approach to growing privacy concerns. In this work, we expose a critical yet underexplored vulnerability in the deployment of unlearning systems: the assumption that the data requested for removal is always part of the original training set. We present a threat model where an attacker can degrade model accuracy by submitting adversarial unlearning requests for data \textit{not} present in the training set. We propose white-box and black-box attack algorithms and evaluate them through a case study on image classification tasks using the CIFAR-10 and ImageNet datasets, targeting a family of widely used unlearning methods. Our results show extremely poor test accuracy following the attack—3.6% on CIFAR-10 and 0.4% on ImageNet for white-box attacks, and 8.5% on CIFAR-10 and 1.3% on ImageNet for black-box attacks. Additionally, we evaluate various verification mechanisms to detect the legitimacy of unlearning requests and reveal the challenges in verification, as most of the mechanisms fail to detect stealthy attacks without severely impairing their ability to process valid requests. These findings underscore the urgent need for research on more robust request verification methods and unlearning protocols, should the deployment of machine unlearning systems become more prevalent in the future.

Deep Learning · Generative Models and Autoencoders

Sepehr Dehdashtian, Gautam Sreekumar, Vishnu Boddeti

Images generated by text-to-image (T2I) models often exhibit visual biases and stereotypes of concepts such as culture and profession. Existing quantitative measures of stereotypes are based on statistical parity that does not align with the sociological definition of stereotypes and, therefore, incorrectly categorizes biases as stereotypes. Instead of oversimplifying stereotypes as biases, we propose a quantitative measure of stereotypes that aligns with its sociological definition. We then propose OASIS to measure the stereotypes in a generated dataset and understand their origins within the T2I model. OASIS includes two scores to measure stereotypes from a generated image dataset: **(M1)** Stereotype Score to measure the distributional violation of stereotypical attributes, and **(M2)** WALS to measure spectral variance in the images along a stereotypical attribute. OASISalso includes two methods to understand the origins of stereotypes in T2I models: **(U1)** StOP to discover attributes that the T2I model internally associates with a given concept, and **(U2)** SPI to quantify the emergence of stereotypical attributes in the latent space of the T2I model during image generation. Despite the considerable progress in image fidelity, using OASIS, we conclude that newer T2I models such as FLUX.1 and SDv3 contain strong stereotypical predispositions about concepts and still generate images with widespread stereotypical attributes. Additionally, the quantity of stereotypes worsens for nationalities with lower Internet footprints.

Aditya Bhaskara, Ashok Cutkosky, Ravi Kumar, Manish Purohit

We consider the problem of minimizing a convex objective given access to an oracle that outputs "misaligned" stochastic gradients, where the expected value of the output is guaranteed to be correlated with, but not necessarily equal to the true gradient of the objective. In the case where the misalignment (or bias) of the oracle changes slowly, we obtain an optimization algorithm that achieves the optimum iteration complexity of $\tilde O(\epsilon^{-2})$; for the more general case where the changes need not be slow, we obtain an algorithm with $\tilde O(\epsilon^{-3})$ iteration complexity. As an application of our framework, we consider optimization problems with a "hidden convexity" property, and obtain an algorithm with $O(\epsilon^{-3})$ iteration complexity.

Deep Learning · Generative Models and Autoencoders

Sachit Gaudi, Gautam Sreekumar, Vishnu Boddeti

How can we learn generative models to sample data with arbitrary logical compositions of statistically independent attributes? The prevailing solution is to sample from distributions expressed as a composition of attributes' conditional marginal distributions under the assumption that they are statistically independent. This paper shows that standard conditional diffusion models violate this assumption, even when all attribute compositions are observed during training. And, this violation is significantly more severe when only a subset of the compositions is observed. We propose CoInD to address this problem. It explicitly enforces statistical independence between the conditional marginal distributions by minimizing Fisher’s divergence between the joint and marginal distributions. The theoretical advantages of CoInD are reflected in both qualitative and quantitative experiments, demonstrating a significantly more faithful and controlled generation of samples for arbitrary logical compositions of attributes. The benefit is more pronounced for scenarios that current solutions relying on the assumption of conditionally independent marginals struggle with, namely, logical compositions involving the NOT operation and when only a subset of compositions are observed during training.

Applications · Chemistry and Drug Discovery

Yifan Niu, Ziqi Gao, Tingyang Xu, Yang Liu, Yatao Bian, Yu Rong, Junzhou Huang, Jia Li

Exploring chemical space to find novel molecules that simultaneously satisfy multiple properties is crucial in drug discovery. However, existing methods often struggle with trading off multiple properties due to the conflicting or correlated nature of chemical properties. To tackle this issue, we introduce InversionGNN framework, an effective yet sample-efficient dual-path graph neural network (GNN) for multi-objective drug discovery. In the direct prediction path of InversionGNN, we train the model for multi-property prediction to acquire knowledge of the optimal combination of functional groups.Then the learned chemical knowledge helps the inversion generation path to generate molecules with required properties. In order to decode the complex knowledge of multiple properties in the inversion path, we propose a gradient-based Pareto search method to balance conflicting properties and generate Pareto optimal molecules. Additionally, InversionGNN is able to search the full Pareto front approximately in discrete chemical space. Comprehensive experimental evaluations show that InversionGNN is both effective and sample-efficient in various discrete multi-objective settings including drug discovery.

Applications · Neuroscience, Cognitive Science

Sabine Muzellec, Drew Linsley, Alekh Ashok, Ennio Mingolla, Girik Malik, Rufin VanRullen, Thomas Serre

Objects we encounter often change appearance as we interact with them. Changes in illumination (shadows), object pose, or the movement of non-rigid objects can drastically alter available image features. How do biological visual systems track objects as they change? One plausible mechanism involves attentional mechanisms for reasoning about the locations of objects independently of their appearances --- a capability that prominent neuroscience theories have associated with computing through neural synchrony. Here, we describe a novel deep learning circuit that can learn to precisely control attention to features separately from their location in the world through neural synchrony: the complex-valued recurrent neural network (CV-RNN). Next, we compare object tracking in humans, the CV-RNN, and other deep neural networks (DNNs), using FeatureTracker: a large-scale challenge that asks observers to track objects as their locations and appearances change in precisely controlled ways. While humans effortlessly solved FeatureTracker, state-of-the-art DNNs did not. In contrast, our CV-RNN behaved similarly to humans on the challenge, providing a computational proof-of-concept for the role of phase synchronization as a neural substrate for tracking appearance-morphing objects as they move about.

Applications · Chemistry and Drug Discovery

Daniel Rose, Oliver Wieder, Thomas Seidel, Thierry Langer

The increasing size of screening libraries poses a significant challenge for the development of virtual screening methods for drug discovery, necessitating a re-evaluation of traditional approaches in the era of big data. Although 3D pharmacophore screening remains a prevalent technique, its application to very large datasets is limited by the computational cost associated with matching query pharmacophores to database molecules. In this study, we introduce PharmacoMatch, a novel contrastive learning approach based on neural subgraph matching. Our method reinterprets pharmacophore screening as an approximate subgraph matching problem and enables efficient querying of conformational databases by encoding query-target relationships in the embedding space. We conduct comprehensive investigations of the learned representations and evaluate PharmacoMatch as pre-screening tool in a zero-shot setting. We demonstrate significantly shorter runtimes and comparable performance metrics to existing solutions, providing a promising speed-up for screening very large datasets.

Deep Learning · Large Language Models

Zhaolin Gao, Wenhao Zhan, Jonathan Chang, Gokul Swamy, Kianté Brantley, Jason Lee, Wen Sun

Large Language Models (LLMs) have achieved remarkable success at tasks like summarization that involve a single turn of interaction. However, they can still struggle with multi-turn tasks like dialogue that require long-term planning. Previous works on multi-turn dialogue extend single-turn reinforcement learning from human feedback (RLHF) methods to the multi-turn setting by treating all prior dialogue turns as a long context. Such approaches suffer from covariate shift: the conversations in the training set have previous turns generated by some reference policy, which means that low training error may not necessarily correspond to good performance when the learner is actually in the conversation loop. In response, we introduce REgressing the RELative FUture (REFUEL), an efficient policy optimization approach designed to address multi-turn RLHF in LLMs. REFUEL employs a single model to estimate $Q$-values and trains on self-generated data, addressing the covariate shift issue. REFUEL frames the multi-turn RLHF problem as a sequence of regression tasks on iteratively collected datasets, enabling ease of implementation. Theoretically, we prove that REFUEL can match the performance of any policy covered by the training set. Empirically, we evaluate our algorithm by using Llama-3.1-70B-it to simulate a user in conversation with our model. REFUEL consistently outperforms state-of-the-art methods such as DPO and REBEL across various settings. Furthermore, despite having only 8 billion parameters, Llama-3-8B-it fine-tuned with REFUEL outperforms Llama-3.1-70B-it on long multi-turn dialogues. Implementation of REFUEL can be found at https://github.com/ZhaolinGao/REFUEL/, and models trained by REFUEL can be found at https://huggingface.co/Cornell-AGI.

Optimization · Global Optimization

Thomas Robert, Mher Safaryan, Ionut-Vlad Modoranu, Dan Alistarh

We introduce LDAdam, a memory-efficient optimizer for training large models, that performs adaptive optimization steps within lower dimensional subspaces, while consistently exploring the full parameter space during training. This strategy keeps the optimizer's memory footprint to a fraction of the model size. LDAdam relies on a new projection-aware update rule for the optimizer states that allows for transitioning between subspaces, i.e., estimation of the statistics of the projected gradients. To mitigate the errors due to low-rank projection, LDAdam integrates a new generalized error feedback mechanism, which explicitly accounts for both gradient and optimizer state compression. We prove the convergence of LDAdam under standard assumptions, and provide empirical evidence that LDAdam allows for efficient fine-tuning and pre-training of language models.

Deep Learning · Large Language Models

Jianqiao Lu, Yingjia Wan, Yinya Huang, Jing Xiong, Zhengying Liu, Zhijiang Guo

Autoformalization aims to convert informal mathematical proofs into machine-verifiable formats, bridging the gap between natural and formal languages. However, ensuring semantic alignment between the informal and formalized statements remains challenging. Existing approaches heavily rely on manual verification, hindering scalability. To address this, we introduce FormalAlign, a framework for automatically evaluating the alignment between natural and formal languages in autoformalization. FormalAlign trains on both the autoformalization sequence generation task and the representational alignment between input and output, employing a dual loss that combines a pair of mutually enhancing autoformalization and alignment tasks. Evaluated across four benchmarks augmented by our proposed misalignment strategies, FormalAlign demonstrates superior performance. In our experiments, FormalAlign outperforms GPT-4, achieving an Alignment-Selection Score 11.58\% higher on \forml-Basic (99.21\% vs. 88.91\%) and 3.19\% higher on MiniF2F-Valid (66.39\% vs. 64.34\%). This effective alignment evaluation significantly reduces the need for manual verification.

Deep Learning · Large Language Models

Md Rifat Arefin, Gopeshh Raaj Subbaraj, Nicolas Gontier, Yann LeCun, Irina Rish, Ravid Shwartz-Ziv, Christopher Pal

Decoder-only Transformers often struggle with complex reasoning tasks, particularly arithmetic reasoning requiring multiple sequential operations. In this work, we identify representation collapse in the model’s intermediate layers as a key factor limiting their reasoning capabilities. To address this, we propose Sequential Variance-Covariance Regularization (Seq-VCR), which enhances the entropy of intermediate representations and prevents collapse. Combined with dummy pause tokens as substitutes for chain-of-thought (CoT) tokens, our method significantly improves performance in arithmetic reasoning problems. In the challenging 5 × 5 integer multiplication task, our approach achieves 99.5% exact match accuracy, outperforming models of the same size (which yield 0% accuracy) and GPT-4 with five-shot CoT prompting (44%). We also demonstrate superior results on arithmetic expression and longest increasing subsequence (LIS) datasets. Our findings highlight the importance of preventing intermediate layer representation collapse to enhance the reasoning capabilities of Transformers and show that Seq-VCR offers an effective solution without requiring explicit CoT supervision.

Reinforcement Learning · Deep RL

Nick Hansen, Jyothir S V, Vlad Sobal, Yann LeCun, Xiaolong Wang, Hao Su

Whole-body control for humanoids is challenging due to the high-dimensional nature of the problem, coupled with the inherent instability of a bipedal morphology. Learning from visual observations further exacerbates this difficulty. In this work, we explore highly data-driven approaches to visual whole-body humanoid control based on reinforcement learning, without any simplifying assumptions, reward design, or skill primitives. Specifically, we propose a hierarchical world model in which a high-level agent generates commands based on visual observations for a low-level agent to execute, both of which are trained with rewards. Our approach produces highly performant control policies in 8 tasks with a simulated 56-DoF humanoid, while synthesizing motions that are broadly preferred by humans. Code and videos: https://www.nicklashansen.com/rlpuppeteer

Deep Learning · Large Language Models

Zhicheng YANG, Yiwei Wang, Yinya Huang, Zhijiang Guo, Shi, Xiongwei Han, Liang Feng, Linqi Song, Xiaodan Liang, Jing Tang

Large language models (LLMs) have exhibited their problem-solving abilities in mathematical reasoning. Solving realistic optimization (OPT) problems in application scenarios requires advanced and applied mathematics ability. However, current OPT benchmarks that merely solve linear programming are far from complex realistic situations. In this work, we propose **OptiBench**, a benchmark for End-to-end optimization problem-solving with human-readable inputs and outputs. **OptiBench** contains rich optimization problems, including linear and nonlinear programming with or without tabular data, which can comprehensively evaluate LLMs' solving ability. In our benchmark, LLMs are required to call a code solver to provide precise numerical answers.Furthermore, to alleviate the data scarcity for optimization problems, and to bridge the gap between open-source LLMs on a small scale (e.g., Llama-3-8b) and closed-source LLMs (e.g., GPT-4), we further propose a data synthesis method namely ***ReSocratic***. Unlike general data synthesis methods that proceed from questions to answers, \ReSocratic first incrementally synthesizes formatted optimization demonstration with mathematical formulations step by step and then back-translates the generated demonstrations into questions. Based on this, we synthesize the ***ReSocratic-29k*** dataset. We further conduct supervised fine-tuning with ***ReSocratic-29k*** on multiple open-source models. Experimental results show that ***ReSocratic-29k*** significantly improves the performance of open-source models.

Applications · Neuroscience, Cognitive Science

Mayukh Deb, Mainak Deb, Apurva Murty

Neurons in the brain are organized such that nearby cells tend to share similar functions. AI models lack this organization, and past efforts to introduce topography have often led to trade-offs between topography and task performance. In this work, we present *TopoLoss*, a new loss function that promotes spatially organized topographic representations in AI models without significantly sacrificing task performance. TopoLoss is highly adaptable and can be seamlessly integrated into the training of leading model architectures. We validate our method on both vision (ResNet-18, ResNet-50, ViT) and language models (GPT-Neo-125M, NanoGPT), collectively *TopoNets*. TopoNets are the highest performing supervised topographic models to date, exhibiting brain-like properties such as localized feature processing, lower dimensionality, and increased efficiency. TopoNets also predict responses in the brain and replicate the key topographic signatures observed in the brain’s visual and language cortices, further bridging the gap between biological and artificial systems. This work establishes a robust and generalizable framework for integrating topography into AI, advancing the development of high performing models that more closely emulate the computational strategies of the human brain. Our project page: https://toponets.github.io

Deep Learning · Large Language Models

Nico Daheim, Clara Meister, Thomas Möllenhoff, Iryna Gurevych

Despite their outstanding performance in the majority of scenarios, contemporary language models still occasionally generate undesirable outputs, for example, hallucinated text. While such behaviors have previously been linked to uncertainty, there is a notable lack of methods that actively consider uncertainty during text generation. In this work, we show how Minimum Bayes Risk (MBR) decoding, which selects model generations according to an expected risk, can be generalized into a principled uncertainty-aware decoding method. In short, we account for model uncertainty during decoding by incorporating a posterior over model parameters into MBR’s computation of expected risk. We show that this modified expected risk is useful for both choosing outputs and deciding when to abstain from generation and can provide improvements without incurring overhead. We benchmark different methods for learning posteriors and show that performance improves with prediction diversity. We release our code publicly.

Deep Learning · Attention Mechanisms

Jason Ramapuram, Federico Danieli, Eeshan Gunesh Dhekane, Floris Weers, Dan Busbridge, Pierre Ablin, Tatiana Likhomanenko, Jagrit Digani, Zijin Gu, Amitis Shidani 等

Attention is a key part of the transformer architecture. It is a sequence-to-sequence mapping that transforms each sequence element into a weighted sum of values. The weights are typically obtained as the softmax of dot products between keys and queries. Recent work has explored alternatives to softmax attention in transformers, such as ReLU and sigmoid activations. In this work, we revisit sigmoid attention and conduct an in-depth theoretical and empirical analysis. Theoretically, we prove that transformers with sigmoid attention are universal function approximators and benefit from improved regularity compared to softmax attention. Through detailed empirical analysis, we identify stabilization of large initial attention norms during the early stages of training as a crucial factor for the successful training of models with sigmoid attention, outperforming prior attempts. We also introduce FLASHSIGMOID, a hardware-aware and memory-efficient implementation of sigmoid attention yielding a 17% inference kernel speed-up over FLASHATTENTION2 on H100 GPUs. Experiments across language, vision, and speech show that properly normalized sigmoid attention matches the strong performance of softmax attention on a wide range of domains and scales, which previous attempts at sigmoid attention were unable to fully achieve. Our work unifies prior art and establishes best practices for sigmoid attention as a drop-in softmax replacement in transformers.