arXiv subjects

Anuj K. Nayak

Publications and source records attributed to Anuj K. Nayak.

8 recordsLinked to original sources

arXiv2026

Foundation Models for Discovery and Exploration in Chemical Space

Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches lack the scalability required to navigate chemical space efficiently. Scientific foundation models trained on large unlabelled datasets offer a path towards navigating chemical space across application domains. Here, we develop MIST, a family of molecular foundation models with up to an order of magnitude more parameters and data than prior works. Trained using a novel tokenizer, Smirk, which comprehensively captures nuclear, electronic, and geometric information, MIST learns a diverse range of molecules. MIST models have been fine-tuned to predict more than 400 structure-property relationships and have been shown to match or exceed state-of-the-art performance across diverse benchmarks, from physiology to electrochemistry. We demonstrate the ability of these models to solve real-world problems across chemical space from multiobjective electrolyte solvent screening to stereochemical reasoning for organometallics and mixture property prediction. The clearest demonstration of a foundation model is its ability to solve problems that were neither explicit targets of training nor central to the intentions of its developers. We identify olfactory perception mapping as such a problem, and show that MIST accurately predicted scent profiles and learned a hierarchical representation of olfactory space consistent with hyperbolic geometry. We formulated hyperparameter aware Bayesian neural scaling laws which eliminate the need for hyperparameter sweeps at every scale, making training large compute-optimal models feasible on a limited compute budget. The methods and findings presented here represent a significant step towards accelerating materials discovery, design, and optimization using foundation models.

physics.chem-ph↗

arXiv2026

Characterizing Quantum Error Correction Performance of Radiation-induced Errors

Radiation impacts are a current challenge with computing on superconducting-based quantum devices because they can lead to widespread correlated errors across the device. Such errors can be problematic for quantum error correction (QEC) codes, which are generally designed to correct independent errors. To address this, we have developed a computational model to simulate the effects of radiation impacts on QEC performance. This is achieved by building from recently developed models of quasiparticle density, mapping radiation-induced qubit error rates onto a quantum error channel and simulation of a simple surface code. We also provide a performance metric to quantify the resilience of a QEC code to radiation impacts. Additionally, we sweep various parameters of chip design to test mitigation strategies for improved QEC performance. Our model approach is holistic, allowing for modular performance testing of error mitigation strategies and chip and code designs.

quant-ph↗

arXiv2026

Iterative Decoding of Stabilizer Codes under Radiation-Induced Correlated Noise

Fault-tolerant quantum computation demands extremely low logical error rates, yet superconducting qubit arrays are subject to radiation-induced correlated noise arising from cosmic-ray muon-generated quasiparticles. The quasiparticle density is unknown and time-varying, resulting in a mismatch between the true noise statistics and the priors assumed by standard decoders, and consequently, degraded logical performance. We formalize joint noise sensing and decoding using syndrome measurements by modeling the QP density as a latent variable, which governs correlation in physical errors and syndrome measurements. Starting from a variational expectation--maximization approach, we derive an iterative algorithm that alternates between QP density estimation and syndrome-based decoding under the updated noise model. Simulations of surface-code and bivariate bicycle quantum memory under radiation-induced correlated noise demonstrate a measurable reduction in logical error probability relative to baseline decoding with a uniform prior. Beyond improved decoding performance, the inferred QP density provides diagnostic information relevant to device characterization, shielding, and chip design. These results indicate that integrating physical noise estimation into decoding can mitigate correlated noise effects and relax effective error-rate requirements for fault-tolerant quantum computation.

quant-ph↗

arXiv2025

A Theory of Inference Compute Scaling: Reasoning through Directed Stochastic Skill Search

Large language models (LLMs) demand considerable computational, energy, and financial resources during both training and deployment. While scaling laws for training have guided much of the field's recent progress, inference costs now represent a significant and growing component of the overall resource burden, particularly for reasoning-focused models. Existing characterizations of compute-optimality that consider model size, dataset size, and inference tokens in isolation or in fixed combinations risk overlooking more efficient operating points. We introduce directed stochastic skill search (DS3), a general framework that represents inference as stochastic traversal over a learned skill graph. From a simplified yet expressive instantiation, we derive closed-form expressions for task success and compute cost across a wide range of inference strategies -- including chain-of-thought (CoT) and tree-of-thought (ToT) -- enabling comparative analysis as a function of task difficulty and model capability. To that end, we extend a prior first-principles tripartite graph framework of LLM training to incorporate inference, and separately bridge DS3 with empirical methods that characterize LLM scaling behavior. We theoretically recover empirically observed patterns, including: linear accuracy scaling with logarithmic compute; variation in preferred inference strategies as a function of task difficulty and model capability; emergent behavior elicited by reasoning even when performance plateaus under parameter scaling; and both best-of-N (BoN) and majority voting behavior captured within a unified analytical framework. By explicitly characterizing training-inference interdependencies, our framework deepens theoretical understanding and supports principled algorithmic design and resource allocation.

cs.LG↗

arXiv2024

An Information Theory of Compute-Optimal Size Scaling, Emergence, and Plateaus in Language Models

Recent empirical studies show three phenomena with increasing size of language models: compute-optimal size scaling, emergent capabilities, and performance plateauing. We present a simple unified mathematical framework to explain all of these language model scaling phenomena, building on recent skill-text bipartite graph frameworks for semantic learning. Modeling the learning of concepts from texts as an iterative process yields an analogy to iterative decoding of low-density parity check (LDPC) codes in information theory. Thence, drawing on finite-size scaling characterizations of LDPC decoding, we derive the compute-optimal size scaling (Chinchilla rule) for language models. Further, using tools from random network theory, we provide a simple explanation for both emergence of complex skills and plateauing of performance as the size of language models scale. We see multiple plateaus.

cs.IT↗

arXiv2024

Reliable Quantum Memories with Unreliable Components

Quantum memory systems are vital in quantum information processing for dependable storage and retrieval of quantum states. Inspired by classical reliability theories that synthesize reliable computing systems from unreliable components, we formalize the problem of reliable storage of quantum information using noisy components. We introduce the notion of stable quantum memories and define the storage rate as the ratio of the number of logical qubits to the total number of physical qubits, as well as the circuit complexity of the decoder, which includes both quantum gates and measurements. We demonstrate that a strictly positive storage rate can be achieved by constructing a quantum memory system with quantum expander codes. Moreover, by reducing the reliable storage problem to reliable quantum communication, we provide upper bounds on the achievable storage capacity. In the case of physical qubits corrupted by noise satisfying hypercontractivity conditions, we provide a tighter upper bound on storage capacity using an entropy dissipation argument. Furthermore, observing that the time complexity of the decoder scales non-trivially with the number of physical qubits, achieving asymptotic rates may not be possible due to the induced dependence of the noise on the number of physical qubits. In this constrained non-asymptotic setting, we derive upper bounds on storage capacity using finite blocklength communication bounds. Finally, we numerically analyze the gap between upper and lower bounds in both asymptotic and non-asymptotic cases, and provide suggestions to tighten the gap.

quant-ph↗

arXiv2023

Limits of Fault-Tolerance on Resource-Constrained Quantum Circuits for Classical Problems

Existing lower bounds on redundancy in fault-tolerant quantum circuits are applicable when both the input and the intended output are quantum states. These bounds may not necessarily hold, however, when the input and the intended output are classical bits, as in the Deutsch-Jozsa, Grover, or Shor algorithms. Here we show that indeed, noise thresholds obtained from existing bounds do not apply to a simple fault-tolerant implementation of the Deutsch-Jozsa algorithm. Then we obtain the first lower bound on the minimum required redundancy for fault-tolerant quantum circuits with classical inputs and outputs. Recent results show that due to physical resource constraints in quantum circuits, increasing redundancy can increase noise, which in turn may render many fault-tolerance schemes useless. So it is of both practical and theoretical interest to characterize the effect of resource constraints on the fundamental limits of fault-tolerant quantum circuits. Thus as an application of our lower bound, we characterize the fundamental limit of fault-tolerant quantum circuits with classical inputs and outputs under resource constraint-induced noise models.

quant-ph↗

arXiv2023

A Converse for Fault-tolerant Quantum Computation

As techniques for fault-tolerant quantum computation keep improving, it is natural to ask: what is the fundamental lower bound on redundancy? In this paper, we obtain a lower bound on the redundancy required for $ε$-accurate implementation of a large class of operations that includes unitary operators. For the practically relevant case of sub-exponential depth and sub-linear gate size, our bound on redundancy is tighter than the known lower bounds. We obtain this bound by connecting fault-tolerant computation with a set of finite blocklength quantum communication problems whose accuracy requirements satisfy a joint constraint. The lower bound on redundancy obtained here leads to a strictly smaller upper bound on the noise threshold for non-degradable noise. Our bound directly extends to the case where noise at the outputs of a gate are non-i.i.d. but noise across gates are i.i.d.

quant-ph↗