G. Klambauer
Famous AuthorPublications
G-RRM: Guiding Symbolic Solvers with Recurrent Reasoning Models
In this work, we focus on SE-RRMs, a symbol-equivariant instantiation of RRMs that exhibits improved extrapolation to larger problem sizes. We propose a neuro-symbolic approach, ``Guiding with Recurrent Reasoning Models'' (G-RRM), which integrates SE-RRMs with symbolic solvers for constraint satisfaction problems. SE-RRMs act as neural solvers that generate full solution proposals and guide classical symbolic solvers, such as backtracking or SAT-based methods like Glucose 4.1 and CaDiCaL 3.0.0, that produce globally correct solutions. Centrally, we investigate when neural guidance with G-RRM improves the search efficiency of symbolic solvers. % Our experiments show that the efficacy of G-RRM depends on two conditions: first, the problem instances must have an expansive combinatorial search space to expose potential gains, and second, the solver architecture must be capable of dynamically overwriting its branching choices to recover when neural hints are imperfect. When these conditions hold, guidance drives median conflict counts to zero and yields significant wall-clock speedups: on $9\times9$ Sudoku, where the SE-RRM correctly solves $91.1\%$ of instances, backtracking accelerates by $33.3\times$ and Glucose 4.1 by $1.70\times$ (median, $p<0.001$), with Glucose 4.1 retaining a $1.17\times$ speedup on perfect-hint $25\times25$ grids. In contrast, CaDiCaL 3.0.0, whose runtime is overhead-dominated and which always respects the injected branching hints rather than overwriting them, shows no significant speedup (median $1.02\times$, n.s.) and even a small significant mean slowdown ($0.90\times$) on $9\times9$. These results delineate the regimes in which neural guidance translates into practical speedups.
MolecularIQ: Characterizing Chemical Reasoning Capabilities Through Symbolic Verification on Molecular Graphs
A molecule's properties are fundamentally determined by its composition and structure encoded in its molecular graph. Thus, reasoning about molecular properties requires the ability to parse and understand the molecular graph. Large Language Models (LLMs) are increasingly applied to chemistry, tackling tasks such as molecular name conversion, captioning, text-guided generation, and property or reaction prediction. Most existing benchmarks emphasize general chemical knowledge, rely on literature or surrogate labels that risk leakage or bias, or reduce evaluation to multiple-choice questions. We introduce MolecularIQ, a molecular structure reasoning benchmark focused exclusively on symbolically verifiable tasks. MolecularIQ enables fine-grained evaluation of reasoning over molecular graphs and reveals capability patterns that localize model failures to specific tasks and molecular structures. This provides actionable insights into the strengths and limitations of current chemistry LLMs and guides the development of models that reason faithfully over molecular structure.