arXiv subjects

Kian Ming A. Chai

Publications and source records attributed to Kian Ming A. Chai.

5 recordsLinked to original sources

arXiv2026

Brain-Inspired Stochastic Joint Embedding Representation Learning

Representation learning is one of the key research topics in machine learning, and the framework of self-supervised learning (SSL) has revolutionized computer vision. However, these approaches have not yet fully leveraged insights from biological visual processing systems. In this paper, we introduce PhiNet v2, a novel architecture that processes temporal visual input (i.e., sequences of images) without relying on strong data augmentation, enabling it to learn robust visual representations in a manner similar to human visual processing. Our learning objective is derived from variational inference. Through extensive experiments, we demonstrate that PhiNet v2 achieves competitive performance compared to state-of-the-art vision representation models, including RSP and CropMAE, while retaining the ability to learn effectively from sequential input without strong data augmentation. This work represents a step toward more biologically plausible computer vision systems that process visual information in a manner more aligned with human cognitive processes.

cs.CV↗

arXiv2026

Rethinking Molecular Text Representations for LLMs: An Empirical Study

Large language models (LLMs) are increasingly used for molecular tasks, but it remains unclear which molecular representation to use. We present a systematic benchmark evaluating LLM molecular competence across nine representations and eight chemical tasks. We benchmark 16 LLMs across five model families, including reasoning and non-reasoning variants, chemistry-specialized LLMs, and closed frontier models. Performance is strongly representation-dependent and no single representation wins across tasks, though CML is the best, followed by MolJSON, InChI, and then canonical SMILES. Explicit structured text representations (CML and MolJSON) dominate structural tasks; IUPAC dominates semantic tasks, winning molecule retrieval for all 16 LLMs; and SMILES variants are rarely optimal despite their prevalence in pretraining. Chemistry-specialized models perform well with SMILES at the cost of large degradations with structured text representations, suggesting SMILES-only evaluation rewards specialization that does not generalize. Using LLM-as-a-judge, we find that IUPAC produces the highest fraction of correct molecule generations. A mechanistic study via tokenization audits, linear probes and attention shows that representations are encoded differently inside the model; for example, structured representations require higher attention across the molecular span. Our results argue against representation-invariant evaluation and motivate task-aware representation routing for LLM-based chemistry.

cs.LG↗

arXiv2026

Variational Learning of Fractional Posteriors

We introduce a novel one-parameter variational objective that lower bounds the data evidence and enables the estimation of approximate fractional posteriors. We extend this framework to hierarchical construction and Bayes posteriors, offering a versatile tool for probabilistic modelling. We demonstrate two cases where gradients can be obtained analytically and a simulation study on mixture models showing that our fractional posteriors can be used to achieve better calibration compared to posteriors from the conventional variational bound. When applied to variational autoencoders (VAEs), our approach attains higher evidence bounds and enables learning of high-performing approximate Bayes posteriors jointly with fractional posteriors. We show that VAEs trained with fractional posteriors produce decoders that are better aligned for generation from the prior.

cs.LG↗

arXiv2026

Thompson Sampling in Function Spaces via Neural Operators

We propose an extension of Thompson sampling to optimization problems over function spaces where the objective is a known functional of an unknown operator's output. We assume that queries to the operator (such as running a high-fidelity simulator or physical experiment) are costly, while functional evaluations on the operator's output are inexpensive. Our algorithm employs a sample-then-optimize approach using neural operator surrogates. This strategy avoids explicit uncertainty quantification by treating trained neural operators as approximate samples from a Gaussian process (GP) posterior. We derive regret bounds and theoretical results connecting neural operators with GPs in infinite-dimensional settings. Experiments benchmark our method against other Bayesian optimization baselines on functional optimization tasks involving partial differential equations of physical systems, demonstrating better sample efficiency and significant performance gains.

stat.ML↗

arXiv2018

BOSPHORUS: Bridging ANF and CNF Solvers

Algebraic Normal Form (ANF) and Conjunctive Normal Form (CNF) are commonly used to encode problems in Boolean algebra. ANFs are typically solved via Gr"obner basis algorithms, often using more memory than is feasible; while CNFs are solved using SAT solvers, which cannot exploit the algebra of polynomials naturally. We propose a paradigm that bridges between ANF and CNF solving techniques: the techniques are applied in an iterative manner to emph{learn facts} to augment the original problems. Experiments on over 1,100 benchmarks arising from four different applications domains demonstrate that learnt facts can significantly improve runtime and enable more benchmarks to be solved.

cs.LO↗