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Sepp Hochreiter

Publications and source records attributed to Sepp Hochreiter.

At least 55 records · Page 3Linked to original sources
arXiv2024

Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences

Language models for biological and chemical sequences enable crucial applications such as drug discovery, protein engineering, and precision medicine. Currently, these language models are predominantly based on Transformer architectures. While Transformers have yielded impressive results, their quadratic runtime dependency on the sequence length complicates their use for long genomic sequences and in-context learning on proteins and chemical sequences. Recently, the recurrent xLSTM architecture has been shown to perform favorably compared to Transformers and modern state-space model (SSM) architectures in the natural language domain. Similar to SSMs, xLSTMs have a linear runtime dependency on the sequence length and allow for constant-memory decoding at inference time, which makes them prime candidates for modeling long-range dependencies in biological and chemical sequences. In this work, we tailor xLSTM towards these domains and propose a suite of architectural variants called Bio-xLSTM. Extensive experiments in three large domains, genomics, proteins, and chemistry, were performed to assess xLSTM's ability to model biological and chemical sequences. The results show that models based on Bio-xLSTM a) can serve as proficient generative models for DNA, protein, and chemical sequences, b) learn rich representations for those modalities, and c) can perform in-context learning for proteins and small molecules.

q-bio.BM↗
arXiv2024

Large Language Models Can Self-Improve At Web Agent Tasks

Training models to act as agents that can effectively navigate and perform actions in a complex environment, such as a web browser, has typically been challenging due to lack of training data. Large language models (LLMs) have recently demonstrated some capability to navigate novel environments as agents in a zero-shot or few-shot fashion, purely guided by natural language instructions as prompts. Recent research has also demonstrated LLMs have the capability to exceed their base performance through self-improvement, i.e. fine-tuning on data generated by the model itself. In this work, we explore the extent to which LLMs can self-improve their performance as agents in long-horizon tasks in a complex environment using the WebArena benchmark. In WebArena, an agent must autonomously navigate and perform actions on web pages to achieve a specified objective. We explore fine-tuning on three distinct synthetic training data mixtures and achieve a 31\% improvement in task completion rate over the base model on the WebArena benchmark through a self-improvement procedure. We additionally contribute novel evaluation metrics for assessing the performance, robustness, capabilities, and quality of trajectories of our fine-tuned agent models to a greater degree than simple, aggregate-level benchmark scores currently used to measure self-improvement.

cs.LG↗
arXiv2024

Contrastive Abstraction for Reinforcement Learning

Learning agents with reinforcement learning is difficult when dealing with long trajectories that involve a large number of states. To address these learning problems effectively, the number of states can be reduced by abstract representations that cluster states. In principle, deep reinforcement learning can find abstract states, but end-to-end learning is unstable. We propose contrastive abstraction learning to find abstract states, where we assume that successive states in a trajectory belong to the same abstract state. Such abstract states may be basic locations, achieved subgoals, inventory, or health conditions. Contrastive abstraction learning first constructs clusters of state representations by contrastive learning and then applies modern Hopfield networks to determine the abstract states. The first phase of contrastive abstraction learning is self-supervised learning, where contrastive learning forces states with sequential proximity to have similar representations. The second phase uses modern Hopfield networks to map similar state representations to the same fixed point, i.e.\ to an abstract state. The level of abstraction can be adjusted by determining the number of fixed points of the modern Hopfield network. Furthermore, \textit{contrastive abstraction learning} does not require rewards and facilitates efficient reinforcement learning for a wide range of downstream tasks. Our experiments demonstrate the effectiveness of contrastive abstraction learning for reinforcement learning.

cs.LG↗
arXiv2024

Simplified priors for Object-Centric Learning

Humans excel at abstracting data and constructing \emph{reusable} concepts, a capability lacking in current continual learning systems. The field of object-centric learning addresses this by developing abstract representations, or slots, from data without human supervision. Different methods have been proposed to tackle this task for images, whereas most are overly complex, non-differentiable, or poorly scalable. In this paper, we introduce a conceptually simple, fully-differentiable, non-iterative, and scalable method called SAMP Simplified Slot Attention with Max Pool Priors). It is implementable using only Convolution and MaxPool layers and an Attention layer. Our method encodes the input image with a Convolutional Neural Network and then uses a branch of alternating Convolution and MaxPool layers to create specialized sub-networks and extract primitive slots. These primitive slots are then used as queries for a Simplified Slot Attention over the encoded image. Despite its simplicity, our method is competitive or outperforms previous methods on standard benchmarks.

cs.CV↗
arXiv2024

SymbolicAI: A framework for logic-based approaches combining generative models and solvers

We introduce SymbolicAI, a versatile and modular framework employing a logic-based approach to concept learning and flow management in generative processes. SymbolicAI enables the seamless integration of generative models with a diverse range of solvers by treating large language models (LLMs) as semantic parsers that execute tasks based on both natural and formal language instructions, thus bridging the gap between symbolic reasoning and generative AI. We leverage probabilistic programming principles to tackle complex tasks, and utilize differentiable and classical programming paradigms with their respective strengths. The framework introduces a set of polymorphic, compositional, and self-referential operations for multi-modal data that connects multi-step generative processes and aligns their outputs with user objectives in complex workflows. As a result, we can transition between the capabilities of various foundation models with in-context learning capabilities and specialized, fine-tuned models or solvers proficient in addressing specific problems. Through these operations based on in-context learning our framework enables the creation and evaluation of explainable computational graphs. Finally, we introduce a quality measure and its empirical score for evaluating these computational graphs, and propose a benchmark that compares various state-of-the-art LLMs across a set of complex workflows. We refer to the empirical score as the "Vector Embedding for Relational Trajectory Evaluation through Cross-similarity", or VERTEX score for short. The framework codebase and benchmark are linked below.

cs.LG↗
arXiv2024

Comparison Visual Instruction Tuning

Comparing two images in terms of Commonalities and Differences (CaD) is a fundamental human capability that forms the basis of advanced visual reasoning and interpretation. It is essential for the generation of detailed and contextually relevant descriptions, performing comparative analysis, novelty detection, and making informed decisions based on visual data. However, surprisingly, little attention has been given to these fundamental concepts in the best current mimic of human visual intelligence - Large Multimodal Models (LMMs). We develop and contribute a new two-phase approach CaD-VI for collecting synthetic visual instructions, together with an instruction-following dataset CaD-Inst containing 349K image pairs with CaD instructions collected using CaD-VI. Our approach significantly improves the CaD spotting capabilities in LMMs, advancing the SOTA on a diverse set of related tasks by up to 17.5%. It is also complementary to existing difference-only instruction datasets, allowing automatic targeted refinement of those resources increasing their effectiveness for CaD tuning by up to 10%. Additionally, we propose an evaluation benchmark with 7.5K open-ended QAs to assess the CaD understanding abilities of LMMs.

cs.CV↗
arXiv2024

Overcoming Saturation in Density Ratio Estimation by Iterated Regularization

Estimating the ratio of two probability densities from finitely many samples, is a central task in machine learning and statistics. In this work, we show that a large class of kernel methods for density ratio estimation suffers from error saturation, which prevents algorithms from achieving fast error convergence rates on highly regular learning problems. To resolve saturation, we introduce iterated regularization in density ratio estimation to achieve fast error rates. Our methods outperform its non-iteratively regularized versions on benchmarks for density ratio estimation as well as on large-scale evaluations for importance-weighted ensembling of deep unsupervised domain adaptation models.

cs.LG↗
arXiv2024

VN-EGNN: E(3)-Equivariant Graph Neural Networks with Virtual Nodes Enhance Protein Binding Site Identification

Being able to identify regions within or around proteins, to which ligands can potentially bind, is an essential step to develop new drugs. Binding site identification methods can now profit from the availability of large amounts of 3D structures in protein structure databases or from AlphaFold predictions. Current binding site identification methods heavily rely on graph neural networks (GNNs), usually designed to output E(3)-equivariant predictions. Such methods turned out to be very beneficial for physics-related tasks like binding energy or motion trajectory prediction. However, the performance of GNNs at binding site identification is still limited potentially due to the lack of dedicated nodes that model hidden geometric entities, such as binding pockets. In this work, we extend E(n)-Equivariant Graph Neural Networks (EGNNs) by adding virtual nodes and applying an extended message passing scheme. The virtual nodes in these graphs are dedicated quantities to learn representations of binding sites, which leads to improved predictive performance. In our experiments, we show that our proposed method VN-EGNN sets a new state-of-the-art at locating binding site centers on COACH420, HOLO4K and PDBbind2020.

cs.LG↗
arXiv2023

Variational Annealing on Graphs for Combinatorial Optimization

Several recent unsupervised learning methods use probabilistic approaches to solve combinatorial optimization (CO) problems based on the assumption of statistically independent solution variables. We demonstrate that this assumption imposes performance limitations in particular on difficult problem instances. Our results corroborate that an autoregressive approach which captures statistical dependencies among solution variables yields superior performance on many popular CO problems. We introduce subgraph tokenization in which the configuration of a set of solution variables is represented by a single token. This tokenization technique alleviates the drawback of the long sequential sampling procedure which is inherent to autoregressive methods without sacrificing expressivity. Importantly, we theoretically motivate an annealed entropy regularization and show empirically that it is essential for efficient and stable learning.

cs.LG↗
arXiv2023

Introducing an Improved Information-Theoretic Measure of Predictive Uncertainty

Applying a machine learning model for decision-making in the real world requires to distinguish what the model knows from what it does not. A critical factor in assessing the knowledge of a model is to quantify its predictive uncertainty. Predictive uncertainty is commonly measured by the entropy of the Bayesian model average (BMA) predictive distribution. Yet, the properness of this current measure of predictive uncertainty was recently questioned. We provide new insights regarding those limitations. Our analyses show that the current measure erroneously assumes that the BMA predictive distribution is equivalent to the predictive distribution of the true model that generated the dataset. Consequently, we introduce a theoretically grounded measure to overcome these limitations. We experimentally verify the benefits of our introduced measure of predictive uncertainty. We find that our introduced measure behaves more reasonably in controlled synthetic tasks. Moreover, our evaluations on ImageNet demonstrate that our introduced measure is advantageous in real-world applications utilizing predictive uncertainty.

cs.LG↗
arXiv2023

Conformal Prediction for Time Series with Modern Hopfield Networks

To quantify uncertainty, conformal prediction methods are gaining continuously more interest and have already been successfully applied to various domains. However, they are difficult to apply to time series as the autocorrelative structure of time series violates basic assumptions required by conformal prediction. We propose HopCPT, a novel conformal prediction approach for time series that not only copes with temporal structures but leverages them. We show that our approach is theoretically well justified for time series where temporal dependencies are present. In experiments, we demonstrate that our new approach outperforms state-of-the-art conformal prediction methods on multiple real-world time series datasets from four different domains.

cs.LG↗
arXiv2023

Semantic HELM: A Human-Readable Memory for Reinforcement Learning

Reinforcement learning agents deployed in the real world often have to cope with partially observable environments. Therefore, most agents employ memory mechanisms to approximate the state of the environment. Recently, there have been impressive success stories in mastering partially observable environments, mostly in the realm of computer games like Dota 2, StarCraft II, or MineCraft. However, existing methods lack interpretability in the sense that it is not comprehensible for humans what the agent stores in its memory. In this regard, we propose a novel memory mechanism that represents past events in human language. Our method uses CLIP to associate visual inputs with language tokens. Then we feed these tokens to a pretrained language model that serves the agent as memory and provides it with a coherent and human-readable representation of the past. We train our memory mechanism on a set of partially observable environments and find that it excels on tasks that require a memory component, while mostly attaining performance on-par with strong baselines on tasks that do not. On a challenging continuous recognition task, where memorizing the past is crucial, our memory mechanism converges two orders of magnitude faster than prior methods. Since our memory mechanism is human-readable, we can peek at an agent's memory and check whether crucial pieces of information have been stored. This significantly enhances troubleshooting and paves the way toward more interpretable agents.

cs.LG↗
arXiv2023

Learning to Modulate pre-trained Models in RL

Reinforcement Learning (RL) has been successful in various domains like robotics, game playing, and simulation. While RL agents have shown impressive capabilities in their specific tasks, they insufficiently adapt to new tasks. In supervised learning, this adaptation problem is addressed by large-scale pre-training followed by fine-tuning to new down-stream tasks. Recently, pre-training on multiple tasks has been gaining traction in RL. However, fine-tuning a pre-trained model often suffers from catastrophic forgetting. That is, the performance on the pre-training tasks deteriorates when fine-tuning on new tasks. To investigate the catastrophic forgetting phenomenon, we first jointly pre-train a model on datasets from two benchmark suites, namely Meta-World and DMControl. Then, we evaluate and compare a variety of fine-tuning methods prevalent in natural language processing, both in terms of performance on new tasks, and how well performance on pre-training tasks is retained. Our study shows that with most fine-tuning approaches, the performance on pre-training tasks deteriorates significantly. Therefore, we propose a novel method, Learning-to-Modulate (L2M), that avoids the degradation of learned skills by modulating the information flow of the frozen pre-trained model via a learnable modulation pool. Our method achieves state-of-the-art performance on the Continual-World benchmark, while retaining performance on the pre-training tasks. Finally, to aid future research in this area, we release a dataset encompassing 50 Meta-World and 16 DMControl tasks.

cs.LG↗
arXiv2023

Quantification of Uncertainty with Adversarial Models

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product between a divergence function and the posterior. Current methods such as Deep Ensembles or MC dropout underperform at estimating the epistemic uncertainty, since they primarily consider the posterior when sampling models. We suggest Quantification of Uncertainty with Adversarial Models (QUAM) to better estimate the epistemic uncertainty. QUAM identifies regions where the whole product under the integral is large, not just the posterior. Consequently, QUAM has lower approximation error of the epistemic uncertainty compared to previous methods. Models for which the product is large correspond to adversarial models (not adversarial examples!). Adversarial models have both a high posterior as well as a high divergence between their predictions and that of a reference model. Our experiments show that QUAM excels in capturing epistemic uncertainty for deep learning models and outperforms previous methods on challenging tasks in the vision domain.

cs.LG↗
arXiv2023

Txt2Img-MHN: Remote Sensing Image Generation from Text Using Modern Hopfield Networks

The synthesis of high-resolution remote sensing images based on text descriptions has great potential in many practical application scenarios. Although deep neural networks have achieved great success in many important remote sensing tasks, generating realistic remote sensing images from text descriptions is still very difficult. To address this challenge, we propose a novel text-to-image modern Hopfield network (Txt2Img-MHN). The main idea of Txt2Img-MHN is to conduct hierarchical prototype learning on both text and image embeddings with modern Hopfield layers. Instead of directly learning concrete but highly diverse text-image joint feature representations for different semantics, Txt2Img-MHN aims to learn the most representative prototypes from text-image embeddings, achieving a coarse-to-fine learning strategy. These learned prototypes can then be utilized to represent more complex semantics in the text-to-image generation task. To better evaluate the realism and semantic consistency of the generated images, we further conduct zero-shot classification on real remote sensing data using the classification model trained on synthesized images. Despite its simplicity, we find that the overall accuracy in the zero-shot classification may serve as a good metric to evaluate the ability to generate an image from text. Extensive experiments on the benchmark remote sensing text-image dataset demonstrate that the proposed Txt2Img-MHN can generate more realistic remote sensing images than existing methods. Code and pre-trained models are available online (https://github.com/YonghaoXu/Txt2Img-MHN).

cs.CV↗
arXiv2023

Functional trustworthiness of AI systems by statistically valid testing

The authors are concerned about the safety, health, and rights of the European citizens due to inadequate measures and procedures required by the current draft of the EU Artificial Intelligence (AI) Act for the conformity assessment of AI systems. We observe that not only the current draft of the EU AI Act, but also the accompanying standardization efforts in CEN/CENELEC, have resorted to the position that real functional guarantees of AI systems supposedly would be unrealistic and too complex anyways. Yet enacting a conformity assessment procedure that creates the false illusion of trust in insufficiently assessed AI systems is at best naive and at worst grossly negligent. The EU AI Act thus misses the point of ensuring quality by functional trustworthiness and correctly attributing responsibilities. The trustworthiness of an AI decision system lies first and foremost in the correct statistical testing on randomly selected samples and in the precision of the definition of the application domain, which enables drawing samples in the first place. We will subsequently call this testable quality functional trustworthiness. It includes a design, development, and deployment that enables correct statistical testing of all relevant functions. We are firmly convinced and advocate that a reliable assessment of the statistical functional properties of an AI system has to be the indispensable, mandatory nucleus of the conformity assessment. In this paper, we describe the three necessary elements to establish a reliable functional trustworthiness, i.e., (1) the definition of the technical distribution of the application, (2) the risk-based minimum performance requirements, and (3) the statistically valid testing based on independent random samples.

stat.ML↗
arXiv2023

Contrastive Tuning: A Little Help to Make Masked Autoencoders Forget

Masked Image Modeling (MIM) methods, like Masked Autoencoders (MAE), efficiently learn a rich representation of the input. However, for adapting to downstream tasks, they require a sufficient amount of labeled data since their rich features code not only objects but also less relevant image background. In contrast, Instance Discrimination (ID) methods focus on objects. In this work, we study how to combine the efficiency and scalability of MIM with the ability of ID to perform downstream classification in the absence of large amounts of labeled data. To this end, we introduce Masked Autoencoder Contrastive Tuning (MAE-CT), a sequential approach that utilizes the implicit clustering of the Nearest Neighbor Contrastive Learning (NNCLR) objective to induce abstraction in the topmost layers of a pre-trained MAE. MAE-CT tunes the rich features such that they form semantic clusters of objects without using any labels. Notably, MAE-CT does not rely on hand-crafted augmentations and frequently achieves its best performances while using only minimal augmentations (crop & flip). Further, MAE-CT is compute efficient as it requires at most 10% overhead compared to MAE re-training. Applied to large and huge Vision Transformer (ViT) models, MAE-CT excels over previous self-supervised methods trained on ImageNet in linear probing, k-NN and low-shot classification accuracy as well as in unsupervised clustering accuracy. With ViT-H/16 MAE-CT achieves a new state-of-the-art in linear probing of 82.2%.

cs.CV↗
arXiv2023

G-Signatures: Global Graph Propagation With Randomized Signatures

Graph neural networks (GNNs) have evolved into one of the most popular deep learning architectures. However, GNNs suffer from over-smoothing node information and, therefore, struggle to solve tasks where global graph properties are relevant. We introduce G-Signatures, a novel graph learning method that enables global graph propagation via randomized signatures. G-Signatures use a new graph conversion concept to embed graph structured information which can be interpreted as paths in latent space. We further introduce the idea of latent space path mapping. This allows us to iteratively traverse latent space paths, and, thus globally process information. G-Signatures excel at extracting and processing global graph properties, and effectively scale to large graph problems. Empirically, we confirm the advantages of G-Signatures at several classification and regression tasks.

cs.LG↗