Search techniques, such as Monte Carlo Tree Search (MCTS) and Proof-Number Search (PNS), are effective in playing and solving games. However, the understanding of their performance in industrial applications is still limited. We investigate MCTS and Depth-First Proof-Number (DFPN) Search, a PNS variant, in the domain of Retrosynthetic Analysis (RA). We find that DFPN's strengths, that justify its success in games, have limited value in RA, and that an enhanced MCTS variant by Segler et al. significantly outperforms DFPN. We address this disadvantage of DFPN in RA with a novel approach to combine DFPN with Heuristic Edge Initialization. Our new search algorithm DFPN-E outperforms the enhanced MCTS in search time by a factor of 3 on average, with comparable success rates.

Geometric Deep Learning has recently made striking progress with the advent of continuous Deep Implicit Fields. They allow for detailed modeling of watertight surfaces of arbitrary topology while not relying on a 3D Euclidean grid, resulting in a learnable parameterization that is not limited in resolution. Unfortunately, these methods are often not suitable for applications that require an explicit mesh-based surface representation because converting an implicit field to such a representation relies on the Marching Cubes algorithm, which cannot be differentiated with respect to the underlying implicit field. In this work, we remove this limitation and introduce a differentiable way to produce explicit surface mesh representations from Deep Signed Distance Functions. Our key insight is that by reasoning on how implicit field perturbations impact local surface geometry, one can ultimately differentiate the 3D location of surface samples with respect to the underlying deep implicit field. We exploit this to define MeshSDF, an end-to-end differentiable mesh representation which can vary its topology. We use two different applications to validate our theoretical insight: Single-View Reconstruction via Differentiable Rendering and Physically-Driven Shape Optimization. In both cases our differentiable parameterization gives us an edge over state-of-the-art algorithms.

Analyzing the planet at scale with satellite imagery and machine learning is a dream that has been constantly hindered by the cost of difficult-to-access highly-representative high-resolution imagery. To remediate this, we introduce here the WorldStratified dataset. The largest and most varied such publicly available dataset, at Airbus SPOT 6/7 satellites' high resolution of up to 1.5 m/pixel, empowered by European Space Agency's Phi-Lab as part of the ESA-funded QueryPlanet project, we curate 10,000 sq km of unique locations to ensure stratified representation of all types of land-use across the world: from agriculture to ice caps, from forests to multiple urbanization densities. We also enrich those with locations typically under-represented in ML datasets: sites of humanitarian interest, illegal mining sites, and settlements of persons at risk.

Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. Molecular docking program -- a physical simulation that estimates protein-small molecule binding affinity -- can be an ideal reward scoring function for RL, as it is a straightforward proxy of the therapeutic potential. Still, two imminent challenges exist for this task. First, the models often fail to generate chemically realistic and pharmacochemically acceptable molecules. Second, the docking score optimization is a difficult exploration problem that involves many local optima and less smooth surface with respect to molecular structure.

We introduce a generic \emph{two-loop} scheme for smooth minimax optimization with strongly-convex-concave objectives.

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Super tough microbialites are some of the oldest evidence of life on Earth. Breakthroughs, discoveries, and DIY tips sent every weekday. Among the tricky carnivorous plants, great white shark-killing orca whales, and other remarkable flora and fauna that call South Africa home is a remarkable group of "living rocks." Called microbialites, these communities are similar to coral reefs and are built up by microbes. These tiny living organisms absorb and release dissolved minerals into more solid rock-like forms.

Efforts to improve Kolmogorov-Arnold networks (KANs) with architectural enhancements have been stymied by the complexity those enhancements bring, undermining the interpretability that makes KANs attractive in the first place. Here we study overprovisioned architectures combined with sparsification to learn compact, interpretable KANs without sacrificing accuracy. Crucially, we focus on differentiable sparsification, turning architecture search into an end-to-end optimization problem. Across function approximation benchmarks, dynamical systems forecasting, and real-world prediction tasks, we demonstrate competitive or superior accuracy while discovering substantially smaller models. Overprovisioning and sparsification are synergistic, with the combination outperforming either alone. The result is a principled path toward models that are both more expressive and more interpretable, addressing a key tension in scientific machine learning.

With the widespread application of multimodal large language models in scientific intelligence, there is an urgent need for more challenging evaluation benchmarks to assess their ability to understand complex scientific data. Scientific tables, as core carriers of knowledge representation, combine text, symbols, and graphics, forming a typical multimodal reasoning scenario. However, existing benchmarks are mostly focused on general domains, failing to reflect the unique structural complexity and domain-specific semantics inherent in scientific research. Chemical tables are particularly representative: they intertwine structured variables such as reagents, conditions, and yields with visual symbols like molecular structures and chemical formulas, posing significant challenges to models in cross-modal alignment and semantic parsing. To address this, we propose ChemTable-a large scale benchmark of chemical tables constructed from real-world literature, containing expert-annotated cell layouts, logical structures, and domain-specific labels. It supports two core tasks: (1) table recognition (structure and content extraction); and (2) table understanding (descriptive and reasoning-based question answering). Evaluation on ChemTable shows that while mainstream multimodal models perform reasonably well in layout parsing, they still face significant limitations when handling critical elements such as molecular structures and symbolic conventions. Closed-source models lead overall but still fall short of human-level performance. This work provides a realistic testing platform for evaluating scientific multimodal understanding, revealing the current bottlenecks in domain-specific reasoning and advancing the development of intelligent systems for scientific research.

Prediction of complete step-by-step chemical reaction mechanisms (CRMs) remains a major challenge. Whereas the traditional approaches in CRM tasks rely on expert-driven experiments or costly quantum chemical computations, contemporary deep learning (DL) alternatives ignore key intermediates and mechanistic steps and often suffer from hallucinations. We present DeepMech, an interpretable graph-based DL framework employing atom- and bond-level attention, guided by generalized templates of mechanistic operations (TMOps), to generate CRMs. Trained on our curated ReactMech dataset (~30K CRMs with 100K atom-mapped and mass-balanced elementary steps), DeepMech achieves 98.98+/-0.12% accuracy in predicting elementary steps and 95.94+/-0.21% in complete CRM tasks, besides maintaining high fidelity even in out-of-distribution scenarios as well as in predicting side and/or byproducts. Extension to multistep CRMs relevant to prebiotic chemistry, demonstrates the ability of DeepMech in effectively reconstructing 2 pathways from simple primordial substrates to complex biomolecules such as serine and aldopentose. Attention analysis identifies reactive atoms/bonds in line with chemical intuition, rendering our model interpretable and suitable for reaction design.