arXiv subjects

Yee Whye Teh

Publications and source records attributed to Yee Whye Teh.

At least 37 records · Page 2Linked to original sources

arXiv2026

StochasTok: Improving Fine-Grained Subword Understanding in LLMs

Subword-level understanding is integral to numerous tasks, including understanding multi-digit numbers, spelling mistakes, abbreviations, rhyming, and wordplay. Despite this, current large language models (LLMs) still struggle disproportionally with simple subword-level tasks like 'How many r's in strawberry?'. A key factor behind these failures is tokenization, which obscures the fine-grained structure of words. Current alternatives, such as character-level and dropout tokenization methods, significantly increase computational costs and provide inconsistent improvements. In this paper we revisit tokenization and introduce StochasTok, a simple, efficient stochastic tokenization scheme that randomly splits tokens during training, allowing LLMs to 'see' their internal structure. Our experiments show that pretraining with StochasTok substantially improves LLMs' downstream performance across multiple subword-level language games, including character counting, substring identification, and math tasks. Furthermore, StochasTok's simplicity allows seamless integration at any stage of the training pipeline; and we demonstrate that post-training with StochasTok can instill improved subword understanding into existing pretrained models, thus avoiding costly pretraining from scratch. These dramatic improvements achieved with a minimal change suggest StochasTok holds exciting potential when applied to larger, more capable models. Code open-sourced at: github.com/anyasims/stochastok.

cs.CL↗

arXiv2026

SigmaDock: Untwisting Molecular Docking With Fragment-Based SE(3) Diffusion

Determining the binding pose of a ligand to a protein, known as molecular docking, is a fundamental task in drug discovery. Generative approaches promise faster, improved, and more diverse pose sampling than physics-based methods, but are often hindered by chemically implausible outputs, poor generalisability, and high computational cost. To address these challenges, we introduce a novel fragmentation scheme, leveraging inductive biases from structural chemistry, to decompose ligands into rigid-body fragments. Building on this decomposition, we present SigmaDock, an SE(3) Riemannian diffusion model that generates poses by learning to reassemble these rigid bodies within the binding pocket. By operating at the level of fragments in SE(3), SigmaDock exploits well-established geometric priors while avoiding overly complex diffusion processes and unstable training dynamics. Experimentally, we show SigmaDock achieves state-of-the-art performance, reaching Top-1 success rates (RMSD<2 & PB-valid) above 79.9% on the PoseBusters set, compared to 12.7-30.8% reported by recent deep learning approaches, whilst demonstrating consistent generalisation to unseen proteins. SigmaDock is the first deep learning approach to surpass classical physics-based docking under the PB train-test split, marking a significant leap forward in the reliability and feasibility of deep learning for molecular modelling.

cs.LG↗

arXiv2026

SkillCraft: Can LLM Agents Learn to Use Tools Skillfully?

Real-world tool-using agents operate over long-horizon workflows with recurring structure and diverse demands, where effective behavior requires not only invoking atomic tools but also abstracting, and reusing higher-level tool compositions. However, existing benchmarks mainly measure instance-level success under static tool sets, offering limited insight into agents' ability to acquire such reusable skills. We address this gap by introducing SkillCraft, a benchmark explicitly stress-test agent ability to form and reuse higher-level tool compositions, where we call Skills. SkillCraft features realistic, highly compositional tool-use scenarios with difficulty scaled along both quantitative and structural dimensions, designed to elicit skill abstraction and cross-task reuse. We further propose a lightweight evaluation protocol that enables agents to auto-compose atomic tools into executable Skills, cache and reuse them inside and across tasks, thereby improving efficiency while accumulating a persistent library of reusable skills. Evaluating state-of-the-art agents on SkillCraft, we observe substantial efficiency gains, with token usage reduced by up to 80% by skill saving and reuse. Moreover, success rate strongly correlates with tool composition ability at test time, underscoring compositional skill acquisition as a core capability.

cs.CL↗

arXiv2026

Variational Flow Maps: Make Some Noise for One-Step Conditional Generation

Flow maps enable high-quality image generation in a single forward pass. However, unlike iterative diffusion models, their lack of an explicit sampling trajectory impedes incorporating external constraints for conditional generation and solving inverse problems. We put forth Variational Flow Maps, a framework for conditional sampling that shifts the perspective of conditioning from "guiding a sampling path", to that of "learning the proper initial noise". Specifically, given an observation, we seek to learn a noise adapter model that outputs a noise distribution, so that after mapping to the data space via flow map, the samples respect the observation and data prior. To this end, we develop a principled variational objective that jointly trains the noise adapter and the flow map, improving noise-data alignment, such that sampling from complex data posterior is achieved with a simple adapter. Experiments on various inverse problems show that VFMs produce well-calibrated conditional samples in a single (or few) steps. For ImageNet, VFM attains competitive fidelity while accelerating the sampling by orders of magnitude compared to alternative iterative diffusion/flow models. Code is available at https://github.com/abbasmammadov/VFM

cs.CV↗

arXiv2026

Manifold Aware Denoising Score Matching (MAD)

A major focus in designing methods for learning distributions defined on manifolds is to alleviate the need to implicitly learn the manifold so that learning can concentrate on the data distribution within the manifold. However, accomplishing this often leads to compute-intensive solutions. In this work, we propose a simple modification to denoising score-matching in the ambient space to implicitly account for the manifold, thereby reducing the burden of learning the manifold while maintaining computational efficiency. Specifically, we propose a simple decomposition of the score function into a known component $s^{base}$ and a remainder component $s-s^{base}$ (the learning target), with the former implicitly including information on where the data manifold resides. We derive known components $s^{base}$ in analytical form for several important cases, including distributions over rotation matrices and discrete distributions, and use them to demonstrate the utility of this approach in those cases.

cs.LG↗

arXiv2026

GEM: A Gym for Agentic LLMs

The training paradigm for large language models (LLMs) is moving from static datasets to experience-based learning, where agents acquire skills via interacting with complex environments. To facilitate this transition we introduce GEM (General Experience Maker), an open-source environment simulator designed for the age of LLMs. Analogous to OpenAI-Gym for traditional reinforcement learning (RL), GEM provides a standardized framework for the environment-agent interface, including asynchronous vectorized execution for high throughput, and flexible wrappers for easy extensibility. GEM also features a diverse suite of environments, robust integrated tools, and single-file example scripts demonstrating using GEM with five popular RL training frameworks. Along with this, we also provide a set of baselines across 24 environments using REINFORCE with Return Batch Normalization (ReBN), which -- unlike GRPO -- is compatible with the full RL setting of dense per-turn rewards and offers better credit assignment. We further conduct apple-to-apple benchmarking of PPO, GRPO and REINFORCE in both single- and multi-turn settings using GEM to shed light on the algorithmic designs. Lastly, GEM also functions as a convenient evaluation toolkit besides a training environment. We hope this framework can help accelerate future agentic LLM research.

cs.LG↗

arXiv2026

SofT-GRPO: Surpassing Discrete-Token LLM Reinforcement Learning via Gumbel-Reparameterized Soft-Thinking Policy Optimization

The soft-thinking paradigm for Large Language Model (LLM) reasoning can outperform the conventional discrete-token Chain-of-Thought (CoT) reasoning in some scenarios, underscoring its research and application value. However, while the discrete-token CoT reasoning pattern can be reinforced through policy optimization algorithms such as group relative policy optimization (GRPO), extending the soft-thinking pattern with Reinforcement Learning (RL) remains challenging. This difficulty stems from the complexities of injecting stochasticity into soft-thinking tokens and updating soft-thinking policies accordingly. As a result, previous attempts to combine soft-thinking with GRPO typically underperform their discrete-token GRPO counterparts. To fully unlock the potential of soft-thinking, this paper presents a novel policy optimization algorithm, SofT-GRPO, to reinforce LLMs under the soft-thinking reasoning pattern. SofT-GRPO injects the Gumbel noise into logits, employs the Gumbel-Softmax technique to avoid soft-thinking tokens outside the pre-trained embedding space, and leverages the reparameterization trick in policy gradient. We conduct experiments across base LLMs ranging from 1.5B to 7B parameters, and results demonstrate that SofT-GRPO enables soft-thinking LLMs to slightly outperform discrete-token GRPO on Pass@1 (+0.13% on average accuracy), while exhibiting a substantial uplift on Pass@32 (+2.19% on average accuracy). Codes and weights are available on https://github.com/zz1358m/SofT-GRPO-master

cs.AI↗

arXiv2026

Are We Evaluating the Edit Locality of LLM Model Editing Properly?

Model editing has recently emerged as a popular paradigm for efficiently updating knowledge in LLMs. A central desideratum of updating knowledge is to balance editing efficacy, i.e., the successful injection of target knowledge, and specificity (also known as edit locality), i.e., the preservation of existing non-target knowledge. However, we find that existing specificity evaluation protocols are inadequate for this purpose. We systematically elaborated on the three fundamental issues it faces. Beyond the conceptual issues, we further empirically demonstrate that existing specificity metrics are weakly correlated with the strength of specificity regularizers. We also find that current metrics lack sufficient sensitivity, rendering them ineffective at distinguishing the specificity performance of different methods. Finally, we propose a constructive evaluation protocol. Under this protocol, the conflict between open-ended LLMs and the assumption of determined answers is eliminated, query-independent fluency biases are avoided, and the evaluation strictness can be smoothly adjusted within a near-continuous space. Experiments across various LLMs, datasets, and editing methods show that metrics derived from the proposed protocol are more sensitive to changes in the strength of specificity regularizers and exhibit strong correlation with them, enabling more fine-grained discrimination of different methods' knowledge preservation capabilities.

cs.AI↗

arXiv2026

Meta-Learning Objectives for Preference Optimization

Evaluating preference optimization (PO) algorithms on LLM alignment is a challenging task that presents prohibitive costs, noise, and several variables like model size and hyper-parameters. In this work, we show that it is possible to gain insights on the efficacy of PO algorithm on simpler benchmarks. We design a diagnostic suite of MuJoCo tasks and datasets, which we use to systematically evaluate PO algorithms, establishing a more controlled and cheaper benchmark. We then propose a novel family of PO algorithms based on mirror descent, which we call Mirror Preference Optimization (MPO). Through evolutionary strategies, we search this class to discover algorithms specialized to specific properties of preference datasets, such as mixed-quality or noisy data. We demonstrate that our discovered PO algorithms outperform all known algorithms in the targeted MuJoCo settings. Finally, based on the insights gained from our MuJoCo experiments, we design a PO algorithm that significantly outperform existing baselines in an LLM alignment task.

cs.LG↗

arXiv2025

Learning to Contextualize Web Pages for Enhanced Decision Making by LLM Agents

Recent advances in large language models (LLMs) have led to a growing interest in developing LLM-based agents for automating web tasks. However, these agents often struggle with even simple tasks on real-world websites due to their limited capability to understand and process complex web page structures. In this work, we introduce LCoW, a framework for Learning language models to Contextualize complex Web pages into a more comprehensible form, thereby enhancing decision making by LLM agents. LCoW decouples web page understanding from decision making by training a separate contextualization module to transform complex web pages into comprehensible format, which are then utilized by the decision-making agent. We demonstrate that our contextualization module effectively integrates with LLM agents of various scales to significantly enhance their decision-making capabilities in web automation tasks. Notably, LCoW improves the success rates of closed-source LLMs (e.g., Gemini-1.5-flash, GPT-4o, Claude-3.5-Sonnet) by an average of 15.6%, and demonstrates a 23.7% average improvement in success rates for open-source LMs (e.g., Llama-3.1-8B, Llama-3.1-70B) on the WorkArena benchmark. Moreover, the Gemini-1.5-flash agent with LCoW achieves state-of-the-art results on the WebShop benchmark, outperforming human experts. The relevant code materials are available at our project page: https://lcowiclr2025.github.io.

cs.CL↗

arXiv2025

Foundation of Intelligence: Review of Math Word Problems from Human Cognition Perspective

Math word problem (MWP) serves as a fundamental research topic in artificial intelligence (AI) dating back to 1960s. This research aims to advance the reasoning abilities of AI by mirroring the human-like cognitive intelligence. The mainstream technological paradigm has evolved from the early rule-based methods, to deep learning models, and is rapidly advancing towards large language models. However, the field still lacks a systematic taxonomy for the MWP survey along with a discussion of current development trends. Therefore, in this paper, we aim to comprehensively review related research in MWP solving through the lens of human cognition, to demonstrate how recent AI models are advancing in simulating human cognitive abilities. Specifically, we summarize 5 crucial cognitive abilities for MWP solving, including Problem Understanding, Logical Organization, Associative Memory, Critical Thinking, and Knowledge Learning. Focused on these abilities, we review two mainstream MWP models in recent 10 years: neural network solvers, and LLM based solvers, and discuss the core human-like abilities they demonstrated in their intricate problem-solving process. Moreover, we rerun all the representative MWP solvers and supplement their performance on 5 mainstream benchmarks for a unified comparison. To the best of our knowledge, this survey first comprehensively analyzes the influential MWP research of the past decade from the perspective of human reasoning cognition and provides an integrative overall comparison across existing approaches. We hope it can inspire further research in AI reasoning. Our repository is released on https://github.com/Ljyustc/FoI-MWP.

cs.AI↗

arXiv2025

Rao-Blackwellised Reparameterisation Gradients

Latent Gaussian variables have been popularised in probabilistic machine learning. In turn, gradient estimators are the machinery that facilitates gradient-based optimisation for models with latent Gaussian variables. The reparameterisation trick is often used as the default estimator as it is simple to implement and yields low-variance gradients for variational inference. In this work, we propose the R2-G2 estimator as the Rao-Blackwellisation of the reparameterisation gradient estimator. Interestingly, we show that the local reparameterisation gradient estimator for Bayesian MLPs is an instance of the R2-G2 estimator and Rao-Blackwellisation. This lets us extend benefits of Rao-Blackwellised gradients to a suite of probabilistic models. We show that initial training with R2-G2 consistently yields better performance in models with multiple applications of the reparameterisation trick.

stat.ML↗

arXiv2025

Is Model Editing Built on Sand? Revealing Its Illusory Success and Fragile Foundation

Large language models (LLMs) inevitably encode outdated or incorrect knowledge. Updating, deleting, and forgetting such knowledge is important for alignment, safety, and other issues. To address this issue, model editing has emerged as a promising paradigm: by precisely editing a small subset of parameters such that a specific fact is updated while preserving other knowledge. Despite its great success reported in previous papers, we find the apparent reliability of editing rests on a fragile foundation and the current literature is largely driven by illusory success. The fundamental goal of steering the model's output toward a target with minimal modification would encourage exploiting hidden shortcuts, rather than utilizing real semantics. This problem directly challenges the feasibility of the current model editing literature at its very foundation, as shortcuts are inherently at odds with robust knowledge integration. Coincidentally, this issue has long been obscured by evaluation frameworks that lack the design of negative examples. To uncover it, we systematically develop a suite of new evaluation methods. Strikingly, we find that state-of-the-art approaches collapse even under the simplest negation queries. Our empirical evidence shows that editing is likely to be based on shortcuts rather than full semantics, calling for an urgent reconsideration of the very basis of model editing before further advancements can be meaningfully pursued.

cs.AI↗

arXiv2025

NoProp: Training Neural Networks without Full Back-propagation or Full Forward-propagation

The canonical deep learning approach for learning requires computing a gradient term at each block by back-propagating the error signal from the output towards each learnable parameter. Given the stacked structure of neural networks, where each block builds on the representation of the block below, this approach leads to hierarchical representations. More abstract features live on the top blocks of the model, while features on lower blocks are expected to be less abstract. In contrast to this, we introduce a new learning method named NoProp, which does not rely on either forward or backwards propagation across the entire network. Instead, NoProp takes inspiration from diffusion and flow matching methods, where each block independently learns to denoise a noisy target using only local targets and back-propagation within the block. We believe this work takes a first step towards introducing a new family of learning methods that does not learn hierarchical representations -- at least not in the usual sense. NoProp needs to fix the representation at each block beforehand to a noised version of the target, learning a local denoising process that can then be exploited at inference. We demonstrate the effectiveness of our method on MNIST, CIFAR-10, and CIFAR-100 image classification benchmarks. Our results show that NoProp is a viable learning algorithm, is easy to use and computationally efficient. By departing from the traditional learning paradigm which requires back-propagating a global error signal, NoProp alters how credit assignment is done within the network, enabling more efficient distributed learning as well as potentially impacting other characteristics of the learning process.

cs.LG↗

arXiv2025

Extending Epistemic Uncertainty Beyond Parameters Would Assist in Designing Reliable LLMs

Although large language models (LLMs) are highly interactive and extendable, current approaches to ensure reliability in deployments remain mostly limited to rejecting outputs with high uncertainty in order to avoid misinformation. This conservative strategy reflects the current lack of tools to systematically distinguish and respond to different sources of uncertainty. In this paper, we advocate for the adoption of Bayesian Modeling of Experiments -- a framework that provides a coherent foundation to reason about uncertainty and clarify the reducibility of uncertainty -- for managing and proactively addressing uncertainty that arises in LLM deployments. This framework enables LLMs and their users to take contextually appropriate steps, such as requesting clarification, retrieving external information, or refining inputs. By supporting active resolution rather than passive avoidance, it opens the door to more reliable, transparent, and broadly applicable LLM systems, particularly in high-stakes, real-world settings.

cs.LG↗

arXiv2025

L3Ms -- Lagrange Large Language Models

Supervised fine-tuning (SFT) and alignment of large language models (LLMs) are key steps in providing a good user experience. However, the concept of an appropriate alignment is inherently application-dependent, and current methods often rely on heuristic choices to drive optimization. In this work, we formulate SFT and alignment as a constrained optimization problem: the LLM is fine-tuned on a task while being required to meet application-specific requirements, without resorting to heuristics. To solve this, we propose Lagrange Large Language Models (L3Ms), which employ logarithmic barriers to enforce the constraints. This approach allows for the customization of L3Ms across diverse applications while avoiding heuristic-driven processes. We experimentally demonstrate the versatility and efficacy of L3Ms in achieving tailored alignments for various applications.

cs.LG↗

arXiv2025

SymDiff: Equivariant Diffusion via Stochastic Symmetrisation

We propose SymDiff, a method for constructing equivariant diffusion models using the framework of stochastic symmetrisation. SymDiff resembles a learned data augmentation that is deployed at sampling time, and is lightweight, computationally efficient, and easy to implement on top of arbitrary off-the-shelf models. In contrast to previous work, SymDiff typically does not require any neural network components that are intrinsically equivariant, avoiding the need for complex parameterisations or the use of higher-order geometric features. Instead, our method can leverage highly scalable modern architectures as drop-in replacements for these more constrained alternatives. We show that this additional flexibility yields significant empirical benefit for $\mathrm{E}(3)$-equivariant molecular generation. To the best of our knowledge, this is the first application of symmetrisation to generative modelling, suggesting its potential in this domain more generally.

cs.LG↗

arXiv2024

Prompting Strategies for Enabling Large Language Models to Infer Causation from Correlation

The reasoning abilities of Large Language Models (LLMs) are attracting increasing attention. In this work, we focus on causal reasoning and address the task of establishing causal relationships based on correlation information, a highly challenging problem on which several LLMs have shown poor performance. We introduce a prompting strategy for this problem that breaks the original task into fixed subquestions, with each subquestion corresponding to one step of a formal causal discovery algorithm, the PC algorithm. The proposed prompting strategy, PC-SubQ, guides the LLM to follow these algorithmic steps, by sequentially prompting it with one subquestion at a time, augmenting the next subquestion's prompt with the answer to the previous one(s). We evaluate our approach on an existing causal benchmark, Corr2Cause: our experiments indicate a performance improvement across five LLMs when comparing PC-SubQ to baseline prompting strategies. Results are robust to causal query perturbations, when modifying the variable names or paraphrasing the expressions.

cs.CL↗