arXiv subjects

Irtaza Khalid

Publications and source records attributed to Irtaza Khalid.

8 recordsLinked to original sources

arXiv2026

Project Auto-World: Towards Automated Benchmarking of Neural Relational Reasoners

Reasoning about relational structures remains a significant challenge for neural models, particularly when they must systematically apply learned knowledge to problem instances that are harder than those seen in training. Progress is hampered by the difficulty of evaluating such generalization, since a priori, it is rarely clear what makes an instance hard. We study how this issue can be addressed by using large language models (LLMs) to automate benchmark generation, learning to produce increasingly challenging instances in an end-to-end manner. Concretely, given a world parametrized by Datalog rules, and an Edge Transformer as the reasoning evaluator, we use LLM-driven evolutionary search (based on FunSearch) and autonomous agentic search to discover sampling functions that yield hard problem instances. We also show that the Edge Transformer can be improved using this data such that it generalizes well to further data perturbations. Finally, we show that the same machinery can be applied to novel worlds proposed by LLMs, opening the door to autonomous research on neural relational reasoning.

cs.AI↗

arXiv2026

Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can estimate inter-atomic forces with high precision, it remains unclear to what extent they can generalise to previously unseen molecules. Do they learn the compositional structure of chemistry, capturing how molecular fragments and their combinations determine properties, or do they primarily learn to interpolate patterns that are specific to the training examples? To address this question, we propose a benchmark consisting of four tasks that require some form of compositional generalisation. In each task, models are tested on molecules that were unseen during training, but the training data is chosen such that generalisation to the test examples should be feasible for models that learn the underlying physical principles. Our empirical analysis shows that the considered tasks are highly challenging for state-of-the-art models, with errors on out-of-distribution examples often an order of magnitude higher than on in-distribution examples, even when using foundation models that have been pre-trained on millions of molecules.

cs.LG↗

arXiv2025

When No Paths Lead to Rome: Benchmarking Systematic Neural Relational Reasoning

Designing models that can learn to reason in a systematic way is an important and long-standing challenge. In recent years, a wide range of solutions have been proposed for the specific case of systematic relational reasoning, including Neuro-Symbolic approaches, variants of the Transformer architecture, and specialised Graph Neural Networks. However, existing benchmarks for systematic relational reasoning focus on an overly simplified setting, based on the assumption that reasoning can be reduced to composing relational paths. In fact, this assumption is hard-baked into the architecture of several recent models, leading to approaches that can perform well on existing benchmarks but are difficult to generalise to other settings. To support further progress in the field of systematic relational reasoning with neural networks, we introduce NoRA, a new benchmark which adds several levels of difficulty and requires models to go beyond path-based reasoning.

cs.AI↗

arXiv2025

Large Language and Reasoning Models are Shallow Disjunctive Reasoners

Large Language Models (LLMs) have been found to struggle with systematic reasoning. Even on tasks where they appear to perform well, their performance often depends on shortcuts, rather than on genuine reasoning abilities, leading them to collapse on out-of-distribution (OOD) examples. Post-training strategies based on reinforcement learning and chain-of-thought prompting have recently been hailed as a step change. However, little is known about the potential of the resulting ``Large Reasoning Models'' (LRMs) beyond maths and programming-based problem solving, where genuine OOD problems can be sparse. In this paper, we focus on tasks that require systematic relational composition for qualitative spatial and temporal reasoning. The setting allows fine control over problem difficulty to precisely measure OOD generalization. We find that, zero-shot LRMs generally outperform their LLM counterparts in single-path reasoning tasks but struggle in the multi-path setting. Whilst showing comparatively better results, fine-tuned LLMs are also not capable of multi-path generalization. We also provide evidence for the behavioral interpretation for this, i.e., that LRMs are shallow disjunctive reasoners.

cs.AI↗

arXiv2025

Shifting Perspectives: Steering Vectors for Robust Bias Mitigation in LLMs

We present a novel approach to bias mitigation in large language models (LLMs) by applying steering vectors to modify model activations in forward passes. We compute 8 steering vectors, each corresponding to a different social bias axis, such as age, gender, or race, on a training subset of the BBQ dataset and compare the effectiveness of these to 3 additional bias mitigation methods across 4 datasets. When optimized on the BBQ dataset, our individually tuned steering vectors achieve average improvements of 12.8% on BBQ, 8.3% on CLEAR-Bias, and 1% on StereoSet, and show improvements over prompting and Self-Debias in all cases, and improvements over fine-tuning in 12 out of 17 evaluations. In addition, steering vectors showed the lowest impact on MMLU scores of the four bias mitigation methods tested. The work presents the first systematic investigation of steering vectors for bias mitigation, and we demonstrate that they are a powerful and computationally efficient strategy for reducing bias in LLMs, with broader implications for enhancing AI safety.

cs.LG↗

arXiv2025

Systematic Relational Reasoning With Epistemic Graph Neural Networks

Developing models that can learn to reason is a notoriously challenging problem. We focus on reasoning in relational domains, where the use of Graph Neural Networks (GNNs) seems like a natural choice. However, previous work has shown that regular GNNs lack the ability to systematically generalize from training examples on test graphs requiring longer inference chains, which fundamentally limits their reasoning abilities. A common solution relies on neuro-symbolic methods that systematically reason by learning rules, but their scalability is often limited and they tend to make unrealistically strong assumptions, e.g.\ that the answer can always be inferred from a single relational path. We propose the Epistemic GNN (EpiGNN), a novel parameter-efficient and scalable GNN architecture with an epistemic inductive bias for systematic reasoning. Node embeddings in EpiGNNs are treated as epistemic states, and message passing is implemented accordingly. We show that EpiGNNs achieve state-of-the-art results on link prediction tasks that require systematic reasoning. Furthermore, for inductive knowledge graph completion, EpiGNNs rival the performance of state-of-the-art specialized approaches. Finally, we introduce two new benchmarks that go beyond standard relational reasoning by requiring the aggregation of information from multiple paths. Here, existing neuro-symbolic approaches fail, yet EpiGNNs learn to reason accurately. Code and datasets are available at https://github.com/erg0dic/gnn-sg.

cs.AI↗

arXiv2023

Sample-efficient Model-based Reinforcement Learning for Quantum Control

We propose a model-based reinforcement learning (RL) approach for noisy time-dependent gate optimization with improved sample complexity over model-free RL. Sample complexity is the number of controller interactions with the physical system. Leveraging an inductive bias, inspired by recent advances in neural ordinary differential equations (ODEs), we use an auto-differentiable ODE parametrised by a learnable Hamiltonian ansatz to represent the model approximating the environment whose time-dependent part, including the control, is fully known. Control alongside Hamiltonian learning of continuous time-independent parameters is addressed through interactions with the system. We demonstrate an order of magnitude advantage in the sample complexity of our method over standard model-free RL in preparing some standard unitary gates with closed and open system dynamics, in realistic numerical experiments incorporating single shot measurements, arbitrary Hilbert space truncations and uncertainty in Hamiltonian parameters. Also, the learned Hamiltonian can be leveraged by existing control methods like GRAPE for further gradient-based optimization with the controllers found by RL as initializations. Our algorithm that we apply on nitrogen vacancy (NV) centers and transmons in this paper is well suited for controlling partially characterised one and two qubit systems.

quant-ph↗

arXiv2023

Statistically Characterising Robustness and Fidelity of Quantum Controls and Quantum Control Algorithms

Robustness of quantum operations or controls is important to build reliable quantum devices. The robustness-infidelity measure (RIM$_p$) is introduced to statistically quantify the robustness and fidelity of a controller as the p-order Wasserstein distance between the fidelity distribution of the controller under any uncertainty and an ideal fidelity distribution. The RIM$_p$ is the p-th root of the p-th raw moment of the infidelity distribution. Using a metrization argument, we justify why RIM$_1$ (the average infidelity) suffices as a practical robustness measure. Based on the RIM$_p$, an algorithmic robustness-infidelity measure (ARIM) is developed to quantify the expected robustness and fidelity of controllers found by a control algorithm. The utility of the RIM and ARIM is demonstrated by considering the problem of robust control of spin-$\tfrac{1}{2}$ networks using energy landscape shaping subject to Hamiltonian uncertainty. The robustness and fidelity of individual control solutions as well as the expected robustness and fidelity of controllers found by different popular quantum control algorithms are characterized. For algorithm comparisons, stochastic and non-stochastic optimization objectives are considered, with the goal of effective RIM optimization in the latter. Although high fidelity and robustness are often conflicting objectives, some high fidelity, robust controllers can usually be found, irrespective of the choice of the quantum control algorithm. However, for noisy optimization objectives, adaptive sequential decision making approaches such as reinforcement learning have a cost advantage compared to standard control algorithms and, in contrast, the infidelities obtained are more consistent with higher RIM values for low noise levels.

quant-ph↗